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

C25H44O4 — CID 91700864

IUPAC4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-28-24(26)19-20-25(27)29-22-23-17-14-13-15-18-23/h11-12,23H,2-10,13-22H2,1H3/b12-11+
InChIKeyIPRONVXRICSEPL-VAWYXSNFSA-N
MW408.62 g/mol
LogP6.91
Rot. Bonds17

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

4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate (PubChem CID 91700864) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
PubChem CID91700864
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-28-24(26)19-20-25(27)29-22-23-17-14-13-15-18-23/h11-12,23H,2-10,13-22H2,1H3/b12-11+
InChIKeyIPRONVXRICSEPL-VAWYXSNFSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.91
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
Butanedioic acid, 2-(dodecen-1-yl)-, mono(2-methylpropyl) ester
CID 6436451
(Z,Z,Z)-11,14,17-Eicosatrienyl 4-methylvalerate
CID 56935998
7-Methyloctyl (Z)-4-decenoate
CID 56936008
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
4-Cyclohexene-1,2-dicarboxylic acid dinonyl ester
CID 69471997
Di-(2-athylhexyl)-tetrahydrophthalat
CID 15712232
(Z)-Octadec-9-enyl isovalerate
CID 6437025
(Z)-7-Octadecenyl 3-methylbutanoate
CID 13338910
Oleyl isobutyrate
CID 56936023

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate (CID 91700864) is 4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate is CCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The InChIKey is IPRONVXRICSEPL-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-28-24(26)19-20-25(27)29-22-23-17-14-13-15-18-23/h11-12,23H,2-10,13-22H2,1H3/b12-11+.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
4-O-(cyclohexylmethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate has a molecular weight of 408.62 g/mol, XLogP of 6.91, 17 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)-tetradec-3-enyl] butanedioate is sourced from PubChem (CID 91700864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).