2,5,5-trimethylhex-1-ene

C9H17+ — CID 91001281

IUPAC2,5,5-trimethylhex-1-ene
SMILESC=C(C)C[CH+]C(C)(C)C
InChIInChI=1S/C9H17/c1-8(2)6-7-9(3,4)5/h7H,1,6H2,2-5H3/q+1
InChIKeyUZBBXFHYVAEOPU-UHFFFAOYSA-N
MW125.23 g/mol
LogP3.20
Rot. Bonds2

About 2,5,5-trimethylhex-1-ene

2,5,5-trimethylhex-1-ene (PubChem CID 91001281) has the molecular formula C9H17+ and a molecular weight of 125.23 g/mol. Its IUPAC name is 2,5,5-trimethylhex-1-ene.

Molecular Properties

Compound Name2,5,5-trimethylhex-1-ene
PubChem CID91001281
Molecular FormulaC9H17+
Molecular Weight125.23 g/mol
Exact Mass125.13
IUPAC Name2,5,5-trimethylhex-1-ene
SMILESC=C(C)C[CH+]C(C)(C)C
InChIInChI=1S/C9H17/c1-8(2)6-7-9(3,4)5/h7H,1,6H2,2-5H3/q+1
InChIKeyUZBBXFHYVAEOPU-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,5,5-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

Related Compounds

2,4,4-Trimethyl-1-pentene
CID 7868
1-Hexene, 5,5-dimethyl-
CID 23502
Heptane, 2,2,6,6-tetramethyl-4-methylene-
CID 67334
2,5-Dimethyl-1-hexene
CID 33451
2,4-Dimethyl-1-hexene
CID 519301
2-Methyl-3-methylenehexane
CID 528377
3,3-Dimethyl-1-heptene
CID 423787
Hexane, 3-methyl-4-methylene-
CID 103004
2,4,4-Trimethyl-1-hexene
CID 142817
2,4,4,6,6-Pentamethyl-1-heptene
CID 84164
2,3,3-Trimethyl-1-pentene
CID 11216
2,3-Dimethylhex-1-ene
CID 86061

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylhex-1-ene?
The IUPAC name of 2,5,5-trimethylhex-1-ene (CID 91001281) is 2,5,5-trimethylhex-1-ene.
What is the SMILES notation for 2,5,5-trimethylhex-1-ene?
The canonical SMILES for 2,5,5-trimethylhex-1-ene is C=C(C)C[CH+]C(C)(C)C.
What is the InChIKey of 2,5,5-trimethylhex-1-ene?
The InChIKey is UZBBXFHYVAEOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17/c1-8(2)6-7-9(3,4)5/h7H,1,6H2,2-5H3/q+1.
What are the key properties of 2,5,5-trimethylhex-1-ene?
2,5,5-trimethylhex-1-ene has a molecular weight of 125.23 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylhex-1-ene is sourced from PubChem (CID 91001281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).