[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate

C39H54O7 — CID 118729820

IUPAC[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OC(=O)CCCCCCCCC)c(OC)c2)cc1OC
InChIInChI=1S/C39H54O7/c1-5-7-9-11-13-15-17-19-38(41)45-34-27-23-31(29-36(34)43-3)21-25-33(40)26-22-32-24-28-35(37(30-32)44-4)46-39(42)20-18-16-14-12-10-8-6-2/h21-30H,5-20H2,1-4H3/b25-21+,26-22+
InChIKeyOJSXSDKNUHOIMK-CDTUYSNOSA-N
MW634.85 g/mol
LogP10.09
Rot. Bonds24

About [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate

[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate (PubChem CID 118729820) has the molecular formula C39H54O7 and a molecular weight of 634.85 g/mol. Its IUPAC name is [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate.

Molecular Properties

Compound Name[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
PubChem CID118729820
Molecular FormulaC39H54O7
Molecular Weight634.85 g/mol
Exact Mass634.39
IUPAC Name[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OC(=O)CCCCCCCCC)c(OC)c2)cc1OC
InChIInChI=1S/C39H54O7/c1-5-7-9-11-13-15-17-19-38(41)45-34-27-23-31(29-36(34)43-3)21-25-33(40)26-22-32-24-28-35(37(30-32)44-4)46-39(42)20-18-16-14-12-10-8-6-2/h21-30H,5-20H2,1-4H3/b25-21+,26-22+
InChIKeyOJSXSDKNUHOIMK-CDTUYSNOSA-N
XLogP10.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate
CID 90989358
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate
CID 142744179
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-methoxyphenyl) octanoate
CID 68908014

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate?
The IUPAC name of [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate (CID 118729820) is [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate.
What is the SMILES notation for [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate?
The canonical SMILES for [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OC(=O)CCCCCCCCC)c(OC)c2)cc1OC.
What is the InChIKey of [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate?
The InChIKey is OJSXSDKNUHOIMK-CDTUYSNOSA-N. The full InChI is InChI=1S/C39H54O7/c1-5-7-9-11-13-15-17-19-38(41)45-34-27-23-31(29-36(34)43-3)21-25-33(40)26-22-32-24-28-35(37(30-32)44-4)46-39(42)20-18-16-14-12-10-8-6-2/h21-30H,5-20H2,1-4H3/b25-21+,26-22+.
What are the key properties of [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate?
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate has a molecular weight of 634.85 g/mol, XLogP of 10.09, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate is sourced from PubChem (CID 118729820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).