2,6,8-trimethylnon-3-yne

C12H22 — CID 158350500

IUPAC2,6,8-trimethylnon-3-yne
SMILESCC(C)C#CCC(C)CC(C)C
InChIInChI=1S/C12H22/c1-10(2)7-6-8-12(5)9-11(3)4/h10-12H,8-9H2,1-5H3
InChIKeyADNVIUNEMCGUJT-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.72
Rot. Bonds3

About 2,6,8-trimethylnon-3-yne

2,6,8-trimethylnon-3-yne (PubChem CID 158350500) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2,6,8-trimethylnon-3-yne.

Molecular Properties

Compound Name2,6,8-trimethylnon-3-yne
PubChem CID158350500
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name2,6,8-trimethylnon-3-yne
SMILESCC(C)C#CCC(C)CC(C)C
InChIInChI=1S/C12H22/c1-10(2)7-6-8-12(5)9-11(3)4/h10-12H,8-9H2,1-5H3
InChIKeyADNVIUNEMCGUJT-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,6,8-trimethylnon-3-yne 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

(6S)-2,6,9-trimethyldec-3-yne
CID 159280612
(7R)-2,7,9-trimethyldec-3-yne
CID 159280614
2,4,6,8,10,12,14,16,18,20-decamethylhenicosane
CID 123384520
(4R,8R)-2,4,6,8,10-pentamethylundecane
CID 134836322
(4R)-2,4-dimethylhexane;methane
CID 157133469
2,4-dimethylpentane;methane
CID 159476318
propane;2,4,6-trimethylheptane
CID 165013878
acetylene;2,4,6-trimethylheptane
CID 144531255
(4S)-2,4-dimethylhexane
CID 22810193
2,4-dimethylpentane
CID 157050020
trimethyl(4-methylpent-2-ynyl)azanium
CID 165382531
2,7-dimethylnon-4-yne
CID 123926367

Frequently Asked Questions

What is the IUPAC name of 2,6,8-trimethylnon-3-yne?
The IUPAC name of 2,6,8-trimethylnon-3-yne (CID 158350500) is 2,6,8-trimethylnon-3-yne.
What is the SMILES notation for 2,6,8-trimethylnon-3-yne?
The canonical SMILES for 2,6,8-trimethylnon-3-yne is CC(C)C#CCC(C)CC(C)C.
What is the InChIKey of 2,6,8-trimethylnon-3-yne?
The InChIKey is ADNVIUNEMCGUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-10(2)7-6-8-12(5)9-11(3)4/h10-12H,8-9H2,1-5H3.
What are the key properties of 2,6,8-trimethylnon-3-yne?
2,6,8-trimethylnon-3-yne has a molecular weight of 166.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,8-trimethylnon-3-yne is sourced from PubChem (CID 158350500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).