(5-methyl-2-propan-2-ylcyclohexyl) octanoate

C18H34O2 — CID 67253664

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) octanoate
SMILESCCCCCCCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H34O2/c1-5-6-7-8-9-10-18(19)20-17-13-15(4)11-12-16(17)14(2)3/h14-17H,5-13H2,1-4H3
InChIKeyYBENVMAMNHOPRF-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.35
Rot. Bonds8

About (5-methyl-2-propan-2-ylcyclohexyl) octanoate

(5-methyl-2-propan-2-ylcyclohexyl) octanoate (PubChem CID 67253664) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) octanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) octanoate
PubChem CID67253664
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) octanoate
SMILESCCCCCCCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H34O2/c1-5-6-7-8-9-10-18(19)20-17-13-15(4)11-12-16(17)14(2)3/h14-17H,5-13H2,1-4H3
InChIKeyYBENVMAMNHOPRF-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) octanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) octanoate (CID 67253664) is (5-methyl-2-propan-2-ylcyclohexyl) octanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) octanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) octanoate is CCCCCCCC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) octanoate?
The InChIKey is YBENVMAMNHOPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-5-6-7-8-9-10-18(19)20-17-13-15(4)11-12-16(17)14(2)3/h14-17H,5-13H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) octanoate?
(5-methyl-2-propan-2-ylcyclohexyl) octanoate has a molecular weight of 282.47 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) octanoate is sourced from PubChem (CID 67253664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).