3,3,5-trimethylhex-1-ene

C9H18 — CID 25980

IUPAC3,3,5-trimethylhex-1-ene
SMILESC=CC(C)(C)CC(C)C
InChIInChI=1S/C9H18/c1-6-9(4,5)7-8(2)3/h6,8H,1,7H2,2-5H3
InChIKeyJWKWSKMAPDHZIR-UHFFFAOYSA-N
MW126.24 g/mol
LogP3.24
Rot. Bonds3

About 3,3,5-trimethylhex-1-ene

3,3,5-trimethylhex-1-ene (PubChem CID 25980) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is 3,3,5-trimethylhex-1-ene.

Molecular Properties

Compound Name3,3,5-trimethylhex-1-ene
PubChem CID25980
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name3,3,5-trimethylhex-1-ene
SMILESC=CC(C)(C)CC(C)C
InChIInChI=1S/C9H18/c1-6-9(4,5)7-8(2)3/h6,8H,1,7H2,2-5H3
InChIKeyJWKWSKMAPDHZIR-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3,5-trimethylhex-1-ene 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 3,3,5-trimethylhex-1-ene?
The IUPAC name of 3,3,5-trimethylhex-1-ene (CID 25980) is 3,3,5-trimethylhex-1-ene.
What is the SMILES notation for 3,3,5-trimethylhex-1-ene?
The canonical SMILES for 3,3,5-trimethylhex-1-ene is C=CC(C)(C)CC(C)C.
What is the InChIKey of 3,3,5-trimethylhex-1-ene?
The InChIKey is JWKWSKMAPDHZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18/c1-6-9(4,5)7-8(2)3/h6,8H,1,7H2,2-5H3.
What are the key properties of 3,3,5-trimethylhex-1-ene?
3,3,5-trimethylhex-1-ene has a molecular weight of 126.24 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethylhex-1-ene is sourced from PubChem (CID 25980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).