2,2,3-trimethyloctadecane

C21H44 — CID 86012635

IUPAC2,2,3-trimethyloctadecane
SMILESCCCCCCCCCCCCCCCC(C)C(C)(C)C
InChIInChI=1S/C21H44/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(3,4)5/h20H,6-19H2,1-5H3
InChIKeyFXJDKWGVECMKRB-UHFFFAOYSA-N
MW296.58 g/mol
LogP8.15
Rot. Bonds14

About 2,2,3-trimethyloctadecane

2,2,3-trimethyloctadecane (PubChem CID 86012635) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is 2,2,3-trimethyloctadecane.

Molecular Properties

Compound Name2,2,3-trimethyloctadecane
PubChem CID86012635
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name2,2,3-trimethyloctadecane
SMILESCCCCCCCCCCCCCCCC(C)C(C)(C)C
InChIInChI=1S/C21H44/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(3,4)5/h20H,6-19H2,1-5H3
InChIKeyFXJDKWGVECMKRB-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,2,3-trimethyloctadecane 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 2,2,3-trimethyloctadecane?
The IUPAC name of 2,2,3-trimethyloctadecane (CID 86012635) is 2,2,3-trimethyloctadecane.
What is the SMILES notation for 2,2,3-trimethyloctadecane?
The canonical SMILES for 2,2,3-trimethyloctadecane is CCCCCCCCCCCCCCCC(C)C(C)(C)C.
What is the InChIKey of 2,2,3-trimethyloctadecane?
The InChIKey is FXJDKWGVECMKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(3,4)5/h20H,6-19H2,1-5H3.
What are the key properties of 2,2,3-trimethyloctadecane?
2,2,3-trimethyloctadecane has a molecular weight of 296.58 g/mol, XLogP of 8.15, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyloctadecane is sourced from PubChem (CID 86012635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).