[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate

C27H38O6 — CID 142744179

IUPAC[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(/C=C/C(=O)OC2CCCCC2)cc1OC(=O)CCCCC
InChIInChI=1S/C27H38O6/c1-3-5-8-14-25(28)32-23-18-16-21(20-24(23)33-26(29)15-9-6-4-2)17-19-27(30)31-22-12-10-7-11-13-22/h16-20,22H,3-15H2,1-2H3/b19-17+
InChIKeyKQXSTFPJHOXFJL-HTXNQAPBSA-N
MW458.60 g/mol
LogP6.55
Rot. Bonds13

About [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate

[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate (PubChem CID 142744179) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate.

Molecular Properties

Compound Name[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate
PubChem CID142744179
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(/C=C/C(=O)OC2CCCCC2)cc1OC(=O)CCCCC
InChIInChI=1S/C27H38O6/c1-3-5-8-14-25(28)32-23-18-16-21(20-24(23)33-26(29)15-9-6-4-2)17-19-27(30)31-22-12-10-7-11-13-22/h16-20,22H,3-15H2,1-2H3/b19-17+
InChIKeyKQXSTFPJHOXFJL-HTXNQAPBSA-N
XLogP6.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate
CID 90989358
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate?
The IUPAC name of [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate (CID 142744179) is [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate.
What is the SMILES notation for [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate?
The canonical SMILES for [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate is CCCCCC(=O)Oc1ccc(/C=C/C(=O)OC2CCCCC2)cc1OC(=O)CCCCC.
What is the InChIKey of [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate?
The InChIKey is KQXSTFPJHOXFJL-HTXNQAPBSA-N. The full InChI is InChI=1S/C27H38O6/c1-3-5-8-14-25(28)32-23-18-16-21(20-24(23)33-26(29)15-9-6-4-2)17-19-27(30)31-22-12-10-7-11-13-22/h16-20,22H,3-15H2,1-2H3/b19-17+.
What are the key properties of [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate?
[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate has a molecular weight of 458.60 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate is sourced from PubChem (CID 142744179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).