5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate

C18H30O4 — CID 91707063

IUPAC5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H30O4/c1-2-3-4-8-14-21-17(19)12-9-13-18(20)22-15-16-10-6-5-7-11-16/h4,8,16H,2-3,5-7,9-15H2,1H3/b8-4+
InChIKeyLSWKGOZQZVJYSH-XBXARRHUSA-N
MW310.43 g/mol
LogP4.18
Rot. Bonds10

About 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate

5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate (PubChem CID 91707063) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate
PubChem CID91707063
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H30O4/c1-2-3-4-8-14-21-17(19)12-9-13-18(20)22-15-16-10-6-5-7-11-16/h4,8,16H,2-3,5-7,9-15H2,1H3/b8-4+
InChIKeyLSWKGOZQZVJYSH-XBXARRHUSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate 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

[(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate
CID 70570122
Glutaric acid, 2-(cyclohexyl)ethyl 3-methylbut-2-en-1-yl ester
CID 91694839
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789
Glutaric acid, hex-4-en-1-yl 2-ethylhexyl ester
CID 91697967
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-en-1-yl ester
CID 91700455
Glutaric acid, (cyclohex-3-enyl)methyl cyclohexylmethyl ester
CID 91700470
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2-ethylhexyl ester
CID 91700482
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl cyclohexylmethyl ester
CID 91700483

Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The IUPAC name of 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate (CID 91707063) is 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate is CCC/C=C/COC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The InChIKey is LSWKGOZQZVJYSH-XBXARRHUSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-8-14-21-17(19)12-9-13-18(20)22-15-16-10-6-5-7-11-16/h4,8,16H,2-3,5-7,9-15H2,1H3/b8-4+.
What are the key properties of 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate has a molecular weight of 310.43 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohexylmethyl) 1-O-[(E)-hex-2-enyl] pentanedioate is sourced from PubChem (CID 91707063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).