4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate

C17H28O4 — CID 91700843

IUPAC4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H28O4/c1-2-3-4-8-13-20-16(18)11-12-17(19)21-14-15-9-6-5-7-10-15/h4,8,15H,2-3,5-7,9-14H2,1H3/b8-4-
InChIKeyQHZUNXWJRJVIAF-YWEYNIOJSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds9

About 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate

4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate (PubChem CID 91700843) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate
PubChem CID91700843
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H28O4/c1-2-3-4-8-13-20-16(18)11-12-17(19)21-14-15-9-6-5-7-10-15/h4,8,15H,2-3,5-7,9-14H2,1H3/b8-4-
InChIKeyQHZUNXWJRJVIAF-YWEYNIOJSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Di-2-propen-1-yl 4-cyclohexene-1,2-dicarboxylate
CID 101155
1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
Perillyl butyrate
CID 10398645
4-Cyclohexene-1,2-dicarboxylic acid dinonyl ester
CID 69471997
4-Cyclohexene-1,2-dicarboxylic acid, dioctyl ester
CID 580008
cis-Cyclohex-4-en-1,2-dicarboxylic acid, di(decyl) ester
CID 58819800
cis-Cyclohex-4-en-1,2-dicarboxylic acid, di(undecyl) ester
CID 69471204
cis-Cyclohex-4-en-1,2-dicarboxylic acid, ethyl undecyl ester
CID 69471797
cis-Cyclohex-4-en-1,2-dicarboxylic acid, butyl decyl ester
CID 69471814
cis-Cyclohex-4-en-1,2-dicarboxylic acid, butyl undecyl ester
CID 69472586
cis-Cyclohex-4-en-1,2-dicarboxylic acid, ethyl octadecyl ester
CID 69473054
cis-Cyclohex-4-en-1,2-dicarboxylic acid, butyl octadecyl ester
CID 69473684

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate (CID 91700843) is 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate is CCC/C=C\COC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate?
The InChIKey is QHZUNXWJRJVIAF-YWEYNIOJSA-N. The full InChI is InChI=1S/C17H28O4/c1-2-3-4-8-13-20-16(18)11-12-17(19)21-14-15-9-6-5-7-10-15/h4,8,15H,2-3,5-7,9-14H2,1H3/b8-4-.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate?
4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-[(Z)-hex-2-enyl] butanedioate is sourced from PubChem (CID 91700843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).