2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate

C23H40O4 — CID 91712373

IUPAC2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCC
InChIInChI=1S/C23H40O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,20-21H,3-11,14-19H2,1-2H3
InChIKeyKGVPXIABOXFCAR-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.99
Rot. Bonds15

About 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate

2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91712373) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91712373
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCC
InChIInChI=1S/C23H40O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,20-21H,3-11,14-19H2,1-2H3
InChIKeyKGVPXIABOXFCAR-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.99
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-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
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
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
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
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175

Frequently Asked Questions

What is the IUPAC name of 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate (CID 91712373) is 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCC.
What is the InChIKey of 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is KGVPXIABOXFCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,20-21H,3-11,14-19H2,1-2H3.
What are the key properties of 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 380.57 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91712373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).