[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate

C53H80O8 — CID 10079252

IUPAC[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c2)cc1OC
InChIInChI=1S/C53H80O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-52(56)60-48-39-35-44(41-50(48)58-3)33-37-46(54)43-47(55)38-34-45-36-40-49(51(42-45)59-4)61-53(57)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-42H,5-32,43H2,1-4H3/b37-33+,38-34+
InChIKeyDHGNHRVHCUKEQI-YEQLPCBTSA-N
MW845.22 g/mol
LogP14.73
Rot. Bonds38

About [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate

[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate (PubChem CID 10079252) has the molecular formula C53H80O8 and a molecular weight of 845.22 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
PubChem CID10079252
Molecular FormulaC53H80O8
Molecular Weight845.22 g/mol
Exact Mass844.59
IUPAC Name[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c2)cc1OC
InChIInChI=1S/C53H80O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-52(56)60-48-39-35-44(41-50(48)58-3)33-37-46(54)43-47(55)38-34-45-36-40-49(51(42-45)59-4)61-53(57)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-42H,5-32,43H2,1-4H3/b37-33+,38-34+
InChIKeyDHGNHRVHCUKEQI-YEQLPCBTSA-N
XLogP14.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.22
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
[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-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate
CID 90989358
(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
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate?
The IUPAC name of [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate (CID 10079252) is [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate.
What is the SMILES notation for [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate?
The canonical SMILES for [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c2)cc1OC.
What is the InChIKey of [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate?
The InChIKey is DHGNHRVHCUKEQI-YEQLPCBTSA-N. The full InChI is InChI=1S/C53H80O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-52(56)60-48-39-35-44(41-50(48)58-3)33-37-46(54)43-47(55)38-34-45-36-40-49(51(42-45)59-4)61-53(57)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-42H,5-32,43H2,1-4H3/b37-33+,38-34+.
What are the key properties of [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate?
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate has a molecular weight of 845.22 g/mol, XLogP of 14.73, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate is sourced from PubChem (CID 10079252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).