2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate

C31H56O4 — CID 91712151

IUPAC2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCC(C)C
InChIInChI=1S/C31H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-30(32)28-22-19-20-23-29(28)31(33)35-26-24-27(2)3/h19-20,27-29H,4-18,21-26H2,1-3H3
InChIKeyAFLIMLPNYXLSPQ-UHFFFAOYSA-N
MW492.79 g/mol
LogP8.96
Rot. Bonds22

About 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate

2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91712151) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91712151
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCC(C)C
InChIInChI=1S/C31H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-30(32)28-22-19-20-23-29(28)31(33)35-26-24-27(2)3/h19-20,27-29H,4-18,21-26H2,1-3H3
InChIKeyAFLIMLPNYXLSPQ-UHFFFAOYSA-N
XLogP8.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.96
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-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712071

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate (CID 91712151) is 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCC(C)C.
What is the InChIKey of 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is AFLIMLPNYXLSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-30(32)28-22-19-20-23-29(28)31(33)35-26-24-27(2)3/h19-20,27-29H,4-18,21-26H2,1-3H3.
What are the key properties of 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 492.79 g/mol, XLogP of 8.96, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91712151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).