3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid

C217H294O30 — CID 159754924

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C=O)ccc1O.CC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1OCc1ccccc1.CC(C)=CCC/C(C)=C/Cc1cc(C=O)ccc1O.COCOc1ccc(C(=O)O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C(=O)O)cc1C/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H42O3.C24H34O4.C24H28O3.C24H34O3.C22H30O3.C22H30O2.C19H26O4.C19H26O3.C17H22O3.C17H22O2/c1-23(2)10-7-11-24(3)12-8-13-25(4)14-9-15-26(5)16-18-28-20-27(21-30)17-19-29(28)32-22-31-6;1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-21-16-22(24(25)26)14-15-23(21)28-17-27-5;1-18(2)8-7-9-19(3)12-13-21-16-22(24(25)26)14-15-23(21)27-17-20-10-5-4-6-11-20;1-19(2)8-6-9-20(3)10-7-11-21(4)12-14-23-16-22(17-25)13-15-24(23)27-18-26-5;1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22(24)25)13-14-21(19)23;1-17(2)7-5-8-18(3)9-6-10-19(4)11-13-21-15-20(16-23)12-14-22(21)24;1-14(2)6-5-7-15(3)8-9-16-12-17(19(20)21)10-11-18(16)23-13-22-4;1-15(2)6-5-7-16(3)8-10-18-12-17(13-20)9-11-19(18)22-14-21-4;1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18;1-13(2)5-4-6-14(3)7-9-16-11-15(12-18)8-10-17(16)19/h10,12,14,16-17,19-21H,7-9,11,13,15,18,22H2,1-6H3;8,10,12,14-16H,6-7,9,11,13,17H2,1-5H3,(H,25,26);4-6,8,10-12,14-16H,7,9,13,17H2,1-3H3,(H,25,26);8,10,12-13,15-17H,6-7,9,11,14,18H2,1-5H3;7,9,11,13-15,23H,5-6,8,10,12H2,1-4H3,(H,24,25);7,9,11-12,14-16,24H,5-6,8,10,13H2,1-4H3;6,8,10-12H,5,7,9,13H2,1-4H3,(H,20,21);6,8-9,11-13H,5,7,10,14H2,1-4H3;5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20);5,7-8,10-12,19H,4,6,9H2,1-3H3/b24-12+,25-14+,26-16+;19-10+,20-12+;19-12+;20-10+,21-12+;17-9+,18-11+;18-9+,19-11+;15-8+;16-8+;13-7+;14-7+
InChIKeyNEDDIHVDTOOZDR-RKUIRWNNSA-N
MW3382.71 g/mol
LogP57.45
Rot. Bonds96

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (PubChem CID 159754924) has the molecular formula C217H294O30 and a molecular weight of 3382.71 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
PubChem CID159754924
Molecular FormulaC217H294O30
Molecular Weight3382.71 g/mol
Exact Mass3380.15
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C=O)ccc1O.CC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1OCc1ccccc1.CC(C)=CCC/C(C)=C/Cc1cc(C=O)ccc1O.COCOc1ccc(C(=O)O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C(=O)O)cc1C/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H42O3.C24H34O4.C24H28O3.C24H34O3.C22H30O3.C22H30O2.C19H26O4.C19H26O3.C17H22O3.C17H22O2/c1-23(2)10-7-11-24(3)12-8-13-25(4)14-9-15-26(5)16-18-28-20-27(21-30)17-19-29(28)32-22-31-6;1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-21-16-22(24(25)26)14-15-23(21)28-17-27-5;1-18(2)8-7-9-19(3)12-13-21-16-22(24(25)26)14-15-23(21)27-17-20-10-5-4-6-11-20;1-19(2)8-6-9-20(3)10-7-11-21(4)12-14-23-16-22(17-25)13-15-24(23)27-18-26-5;1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22(24)25)13-14-21(19)23;1-17(2)7-5-8-18(3)9-6-10-19(4)11-13-21-15-20(16-23)12-14-22(21)24;1-14(2)6-5-7-15(3)8-9-16-12-17(19(20)21)10-11-18(16)23-13-22-4;1-15(2)6-5-7-16(3)8-10-18-12-17(13-20)9-11-19(18)22-14-21-4;1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18;1-13(2)5-4-6-14(3)7-9-16-11-15(12-18)8-10-17(16)19/h10,12,14,16-17,19-21H,7-9,11,13,15,18,22H2,1-6H3;8,10,12,14-16H,6-7,9,11,13,17H2,1-5H3,(H,25,26);4-6,8,10-12,14-16H,7,9,13,17H2,1-3H3,(H,25,26);8,10,12-13,15-17H,6-7,9,11,14,18H2,1-5H3;7,9,11,13-15,23H,5-6,8,10,12H2,1-4H3,(H,24,25);7,9,11-12,14-16,24H,5-6,8,10,13H2,1-4H3;6,8,10-12H,5,7,9,13H2,1-4H3,(H,20,21);6,8-9,11-13H,5,7,10,14H2,1-4H3;5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20);5,7-8,10-12,19H,4,6,9H2,1-3H3/b24-12+,25-14+,26-16+;19-10+,20-12+;19-12+;20-10+,21-12+;17-9+,18-11+;18-9+,19-11+;15-8+;16-8+;13-7+;14-7+
InChIKeyNEDDIHVDTOOZDR-RKUIRWNNSA-N
XLogP57.45
TPSA454.30 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds96
Heavy Atoms247
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003382.71
LogP ≤ 557.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (CID 159754924) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C=O)ccc1O.CC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1OCc1ccccc1.CC(C)=CCC/C(C)=C/Cc1cc(C=O)ccc1O.COCOc1ccc(C(=O)O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C(=O)O)cc1C/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.COCOc1ccc(C=O)cc1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?
The InChIKey is NEDDIHVDTOOZDR-RKUIRWNNSA-N. The full InChI is InChI=1S/C29H42O3.C24H34O4.C24H28O3.C24H34O3.C22H30O3.C22H30O2.C19H26O4.C19H26O3.C17H22O3.C17H22O2/c1-23(2)10-7-11-24(3)12-8-13-25(4)14-9-15-26(5)16-18-28-20-27(21-30)17-19-29(28)32-22-31-6;1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-21-16-22(24(25)26)14-15-23(21)28-17-27-5;1-18(2)8-7-9-19(3)12-13-21-16-22(24(25)26)14-15-23(21)27-17-20-10-5-4-6-11-20;1-19(2)8-6-9-20(3)10-7-11-21(4)12-14-23-16-22(17-25)13-15-24(23)27-18-26-5;1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22(24)25)13-14-21(19)23;1-17(2)7-5-8-18(3)9-6-10-19(4)11-13-21-15-20(16-23)12-14-22(21)24;1-14(2)6-5-7-15(3)8-9-16-12-17(19(20)21)10-11-18(16)23-13-22-4;1-15(2)6-5-7-16(3)8-10-18-12-17(13-20)9-11-19(18)22-14-21-4;1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18;1-13(2)5-4-6-14(3)7-9-16-11-15(12-18)8-10-17(16)19/h10,12,14,16-17,19-21H,7-9,11,13,15,18,22H2,1-6H3;8,10,12,14-16H,6-7,9,11,13,17H2,1-5H3,(H,25,26);4-6,8,10-12,14-16H,7,9,13,17H2,1-3H3,(H,25,26);8,10,12-13,15-17H,6-7,9,11,14,18H2,1-5H3;7,9,11,13-15,23H,5-6,8,10,12H2,1-4H3,(H,24,25);7,9,11-12,14-16,24H,5-6,8,10,13H2,1-4H3;6,8,10-12H,5,7,9,13H2,1-4H3,(H,20,21);6,8-9,11-13H,5,7,10,14H2,1-4H3;5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20);5,7-8,10-12,19H,4,6,9H2,1-3H3/b24-12+,25-14+,26-16+;19-10+,20-12+;19-12+;20-10+,21-12+;17-9+,18-11+;18-9+,19-11+;15-8+;16-8+;13-7+;14-7+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid has a molecular weight of 3382.71 g/mol, XLogP of 57.45, 96 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid is sourced from PubChem (CID 159754924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).