[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate

C39H50O7 — CID 67302613

IUPAC[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
InChIInChI=1S/C39H50O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(43)46-36-27-23-32(29-38(36)45-3)21-25-34(41)30-33(40)24-20-31-22-26-35(42)37(28-31)44-2/h8-9,11-12,20-29,42H,4-7,10,13-19,30H2,1-3H3/b9-8-,12-11-,24-20+,25-21+
InChIKeyQARJLRGSNZMGDR-CELONOEMSA-N
MW630.82 g/mol
LogP9.38
Rot. Bonds23

About [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 67302613) has the molecular formula C39H50O7 and a molecular weight of 630.82 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID67302613
Molecular FormulaC39H50O7
Molecular Weight630.82 g/mol
Exact Mass630.36
IUPAC Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
InChIInChI=1S/C39H50O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(43)46-36-27-23-32(29-38(36)45-3)21-25-34(41)30-33(40)24-20-31-22-26-35(42)37(28-31)44-2/h8-9,11-12,20-29,42H,4-7,10,13-19,30H2,1-3H3/b9-8-,12-11-,24-20+,25-21+
InChIKeyQARJLRGSNZMGDR-CELONOEMSA-N
XLogP9.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-(hydroxymethyl)phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 58260164
1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-(hydroxymethyl)phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 58260167
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one
CID 123258700
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 67302613) is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC.
What is the InChIKey of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is QARJLRGSNZMGDR-CELONOEMSA-N. The full InChI is InChI=1S/C39H50O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(43)46-36-27-23-32(29-38(36)45-3)21-25-34(41)30-33(40)24-20-31-22-26-35(42)37(28-31)44-2/h8-9,11-12,20-29,42H,4-7,10,13-19,30H2,1-3H3/b9-8-,12-11-,24-20+,25-21+.
What are the key properties of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate?
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 630.82 g/mol, XLogP of 9.38, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 67302613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).