3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate

C36H48O8 — CID 159377636

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
SMILESCC(C)=CCC/C(C)=C/COc1cc(C(=O)O)ccc1O.CCOC(=O)c1ccc(O)c(OC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C19H26O4.C17H22O4/c1-5-22-19(21)16-9-10-17(20)18(13-16)23-12-11-15(4)8-6-7-14(2)3;1-12(2)5-4-6-13(3)9-10-21-16-11-14(17(19)20)7-8-15(16)18/h7,9-11,13,20H,5-6,8,12H2,1-4H3;5,7-9,11,18H,4,6,10H2,1-3H3,(H,19,20)/b15-11+;13-9+
InChIKeyLKNCILNQTCCZTN-OMKUQNEDSA-N
MW608.77 g/mol
LogP8.80
Rot. Bonds15

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate (PubChem CID 159377636) has the molecular formula C36H48O8 and a molecular weight of 608.77 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
PubChem CID159377636
Molecular FormulaC36H48O8
Molecular Weight608.77 g/mol
Exact Mass608.33
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
SMILESCC(C)=CCC/C(C)=C/COc1cc(C(=O)O)ccc1O.CCOC(=O)c1ccc(O)c(OC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C19H26O4.C17H22O4/c1-5-22-19(21)16-9-10-17(20)18(13-16)23-12-11-15(4)8-6-7-14(2)3;1-12(2)5-4-6-13(3)9-10-21-16-11-14(17(19)20)7-8-15(16)18/h7,9-11,13,20H,5-6,8,12H2,1-4H3;5,7-9,11,18H,4,6,10H2,1-3H3,(H,19,20)/b15-11+;13-9+
InChIKeyLKNCILNQTCCZTN-OMKUQNEDSA-N
XLogP8.80
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate with MolForge

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 162213475
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
CID 71598391
4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736860

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate (CID 159377636) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate is CC(C)=CCC/C(C)=C/COc1cc(C(=O)O)ccc1O.CCOC(=O)c1ccc(O)c(OC/C=C(\C)CCC=C(C)C)c1.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate?
The InChIKey is LKNCILNQTCCZTN-OMKUQNEDSA-N. The full InChI is InChI=1S/C19H26O4.C17H22O4/c1-5-22-19(21)16-9-10-17(20)18(13-16)23-12-11-15(4)8-6-7-14(2)3;1-12(2)5-4-6-13(3)9-10-21-16-11-14(17(19)20)7-8-15(16)18/h7,9-11,13,20H,5-6,8,12H2,1-4H3;5,7-9,11,18H,4,6,10H2,1-3H3,(H,19,20)/b15-11+;13-9+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate?
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate has a molecular weight of 608.77 g/mol, XLogP of 8.80, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate is sourced from PubChem (CID 159377636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).