4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate

C17H28O4 — CID 91697919

IUPAC4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=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/h3-4,15H,2,5-14H2,1H3/b4-3+
InChIKeyYXLUKNUIEXPZFB-ONEGZZNKSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds9

About 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate

4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate (PubChem CID 91697919) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate
PubChem CID91697919
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=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/h3-4,15H,2,5-14H2,1H3/b4-3+
InChIKeyYXLUKNUIEXPZFB-ONEGZZNKSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
Diethyl (1R,2R)-cyclohex-4-ene-1,2-dicarboxylate
CID 12358152
Dibutyl 4-cyclohexene-1,2-dicarboxylate, cis-
CID 92938979
Succinic acid, di(3,7-dimethyloct-6-en-1-yl) ester
CID 90759830
1-Cyclohexene-3,4-dicarboxylic acid, dioctyl ester
CID 3028120
rel-1,2-Diethyl (1R,2S)-4-cyclohexene-1,2-dicarboxylate
CID 11276195
4-Cyclohexene-1,2-dicarboxylic acid dinonyl ester
CID 69471997
Di-(2-athylhexyl)-tetrahydrophthalat
CID 15712232
Diethyl cyclohex-4-ene-1,2-dicarboxylate
CID 347980
4-Cyclohexene-1,2-dicarboxylic acid, dioctyl ester
CID 580008
Diisodecyl 4-cyclohexene-1,2-dicarboxylate
CID 587973
cis-Cyclohex-4-en-1,2-dicarboxylic acid, di(decyl) ester
CID 58819800

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate (CID 91697919) is 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The InChIKey is YXLUKNUIEXPZFB-ONEGZZNKSA-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/h3-4,15H,2,5-14H2,1H3/b4-3+.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-enyl] butanedioate?
4-O-(cyclohexylmethyl) 1-O-[(E)-hex-3-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-[(E)-hex-3-enyl] butanedioate is sourced from PubChem (CID 91697919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).