2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate

C28H52O2 — CID 86058089

IUPAC2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29)30-28(3,4)26-23-21-25(2)22-24-26/h21,26H,5-20,22-24H2,1-4H3
InChIKeyQXHIQIMLNIHEFH-UHFFFAOYSA-N
MW420.72 g/mol
LogP9.32
Rot. Bonds18

About 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate (PubChem CID 86058089) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate
PubChem CID86058089
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29)30-28(3,4)26-23-21-25(2)22-24-26/h21,26H,5-20,22-24H2,1-4H3
InChIKeyQXHIQIMLNIHEFH-UHFFFAOYSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate 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 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate (CID 86058089) is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CC=C(C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate?
The InChIKey is QXHIQIMLNIHEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29)30-28(3,4)26-23-21-25(2)22-24-26/h21,26H,5-20,22-24H2,1-4H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate?
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate has a molecular weight of 420.72 g/mol, XLogP of 9.32, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate is sourced from PubChem (CID 86058089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).