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

C17H28O4 — CID 91707062

IUPAC5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H28O4/c1-2-3-7-13-20-16(18)11-8-12-17(19)21-14-15-9-5-4-6-10-15/h3,7,15H,2,4-6,8-14H2,1H3/b7-3+
InChIKeyGPABDNZRDCKSTQ-XVNBXDOJSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds9

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

5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate (PubChem CID 91707062) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate
PubChem CID91707062
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H28O4/c1-2-3-7-13-20-16(18)11-8-12-17(19)21-14-15-9-5-4-6-10-15/h3,7,15H,2,4-6,8-14H2,1H3/b7-3+
InChIKeyGPABDNZRDCKSTQ-XVNBXDOJSA-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

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 dec-2-yl ester
CID 91700474
Succinic acid, cyclohexylmethyl cis-pent-2-en-1-yl ester
CID 91700836
Succinic acid, cyclohexylmethyl cis-hex-2-en-1-yl ester
CID 91700843
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-ethylhexyl ester
CID 91704265
Glutaric acid, (2-methylcyclohex-1-enyl)methyl cyclohexylmethyl ester
CID 91704266

Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
The IUPAC name of 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate (CID 91707062) is 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate is CC/C=C/COC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
The InChIKey is GPABDNZRDCKSTQ-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H28O4/c1-2-3-7-13-20-16(18)11-8-12-17(19)21-14-15-9-5-4-6-10-15/h3,7,15H,2,4-6,8-14H2,1H3/b7-3+.
What are the key properties of 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate 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 5-O-(cyclohexylmethyl) 1-O-[(E)-pent-2-enyl] pentanedioate is sourced from PubChem (CID 91707062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).