[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C37H56O5 — CID 177474240

IUPAC[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1c(C=O)cc(OC)c(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C37H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-34-32(28-38)27-35(41-5)33(37(34)40)26-25-31(4)23-21-22-30(2)3/h10-11,13-14,22,25,27-28,40H,6-9,12,15-21,23-24,26,29H2,1-5H3/b11-10-,14-13-,31-25+
InChIKeyAJJWXAZANVHVTM-MZBWENGISA-N
MW580.85 g/mol
LogP10.31
Rot. Bonds23

About [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 177474240) has the molecular formula C37H56O5 and a molecular weight of 580.85 g/mol. Its IUPAC name is [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID177474240
Molecular FormulaC37H56O5
Molecular Weight580.85 g/mol
Exact Mass580.41
IUPAC Name[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1c(C=O)cc(OC)c(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C37H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-34-32(28-38)27-35(41-5)33(37(34)40)26-25-31(4)23-21-22-30(2)3/h10-11,13-14,22,25,27-28,40H,6-9,12,15-21,23-24,26,29H2,1-5H3/b11-10-,14-13-,31-25+
InChIKeyAJJWXAZANVHVTM-MZBWENGISA-N
XLogP10.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 177405944
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate
CID 175207491
[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 169491858
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate
CID 101351321
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate
CID 141162095
methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate
CID 121282254
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917

Frequently Asked Questions

What is the IUPAC name of [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 177474240) is [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1c(C=O)cc(OC)c(C/C=C(\C)CCC=C(C)C)c1O.
What is the InChIKey of [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is AJJWXAZANVHVTM-MZBWENGISA-N. The full InChI is InChI=1S/C37H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-34-32(28-38)27-35(41-5)33(37(34)40)26-25-31(4)23-21-22-30(2)3/h10-11,13-14,22,25,27-28,40H,6-9,12,15-21,23-24,26,29H2,1-5H3/b11-10-,14-13-,31-25+.
What are the key properties of [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 580.85 g/mol, XLogP of 10.31, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 177474240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).