octyl 2,4-dioctylcyclohexane-1-carboxylate

C31H60O2 — CID 90092669

IUPACoctyl 2,4-dioctylcyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(CCCCCCCC)CC1CCCCCCCC
InChIInChI=1S/C31H60O2/c1-4-7-10-13-16-19-22-28-24-25-30(29(27-28)23-20-17-14-11-8-5-2)31(32)33-26-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3
InChIKeyCGUDWKGUUUVYHU-UHFFFAOYSA-N
MW464.82 g/mol
LogP10.42
Rot. Bonds22

About octyl 2,4-dioctylcyclohexane-1-carboxylate

octyl 2,4-dioctylcyclohexane-1-carboxylate (PubChem CID 90092669) has the molecular formula C31H60O2 and a molecular weight of 464.82 g/mol. Its IUPAC name is octyl 2,4-dioctylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 2,4-dioctylcyclohexane-1-carboxylate
PubChem CID90092669
Molecular FormulaC31H60O2
Molecular Weight464.82 g/mol
Exact Mass464.46
IUPAC Nameoctyl 2,4-dioctylcyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(CCCCCCCC)CC1CCCCCCCC
InChIInChI=1S/C31H60O2/c1-4-7-10-13-16-19-22-28-24-25-30(29(27-28)23-20-17-14-11-8-5-2)31(32)33-26-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3
InChIKeyCGUDWKGUUUVYHU-UHFFFAOYSA-N
XLogP10.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octyl 2,4-dioctylcyclohexane-1-carboxylate 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

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
13-cyclopropyltridecyl pentanoate
CID 54121613
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
5-cyclopropylpentyl tetradecanoate
CID 21445891
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653
9-cyclopropylnonyl hexanoate
CID 21445837
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748

Frequently Asked Questions

What is the IUPAC name of octyl 2,4-dioctylcyclohexane-1-carboxylate?
The IUPAC name of octyl 2,4-dioctylcyclohexane-1-carboxylate (CID 90092669) is octyl 2,4-dioctylcyclohexane-1-carboxylate.
What is the SMILES notation for octyl 2,4-dioctylcyclohexane-1-carboxylate?
The canonical SMILES for octyl 2,4-dioctylcyclohexane-1-carboxylate is CCCCCCCCOC(=O)C1CCC(CCCCCCCC)CC1CCCCCCCC.
What is the InChIKey of octyl 2,4-dioctylcyclohexane-1-carboxylate?
The InChIKey is CGUDWKGUUUVYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O2/c1-4-7-10-13-16-19-22-28-24-25-30(29(27-28)23-20-17-14-11-8-5-2)31(32)33-26-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3.
What are the key properties of octyl 2,4-dioctylcyclohexane-1-carboxylate?
octyl 2,4-dioctylcyclohexane-1-carboxylate has a molecular weight of 464.82 g/mol, XLogP of 10.42, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,4-dioctylcyclohexane-1-carboxylate is sourced from PubChem (CID 90092669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).