diheptyl cyclopent-3-ene-1,2-dicarboxylate

C21H36O4 — CID 66930175

IUPACdiheptyl cyclopent-3-ene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1C=CCC1C(=O)OCCCCCCC
InChIInChI=1S/C21H36O4/c1-3-5-7-9-11-16-24-20(22)18-14-13-15-19(18)21(23)25-17-12-10-8-6-4-2/h13-14,18-19H,3-12,15-17H2,1-2H3
InChIKeySTPGSKNILXNDFU-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.21
Rot. Bonds14

About diheptyl cyclopent-3-ene-1,2-dicarboxylate

diheptyl cyclopent-3-ene-1,2-dicarboxylate (PubChem CID 66930175) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is diheptyl cyclopent-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptyl cyclopent-3-ene-1,2-dicarboxylate
PubChem CID66930175
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namediheptyl cyclopent-3-ene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1C=CCC1C(=O)OCCCCCCC
InChIInChI=1S/C21H36O4/c1-3-5-7-9-11-16-24-20(22)18-14-13-15-19(18)21(23)25-17-12-10-8-6-4-2/h13-14,18-19H,3-12,15-17H2,1-2H3
InChIKeySTPGSKNILXNDFU-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.21
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

2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712071
2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712194

Frequently Asked Questions

What is the IUPAC name of diheptyl cyclopent-3-ene-1,2-dicarboxylate?
The IUPAC name of diheptyl cyclopent-3-ene-1,2-dicarboxylate (CID 66930175) is diheptyl cyclopent-3-ene-1,2-dicarboxylate.
What is the SMILES notation for diheptyl cyclopent-3-ene-1,2-dicarboxylate?
The canonical SMILES for diheptyl cyclopent-3-ene-1,2-dicarboxylate is CCCCCCCOC(=O)C1C=CCC1C(=O)OCCCCCCC.
What is the InChIKey of diheptyl cyclopent-3-ene-1,2-dicarboxylate?
The InChIKey is STPGSKNILXNDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-5-7-9-11-16-24-20(22)18-14-13-15-19(18)21(23)25-17-12-10-8-6-4-2/h13-14,18-19H,3-12,15-17H2,1-2H3.
What are the key properties of diheptyl cyclopent-3-ene-1,2-dicarboxylate?
diheptyl cyclopent-3-ene-1,2-dicarboxylate has a molecular weight of 352.52 g/mol, XLogP of 5.21, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl cyclopent-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 66930175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).