2-chloro-2-methylhept-3-yne

C8H13Cl — CID 14323015

IUPAC2-chloro-2-methylhept-3-yne
SMILESCCCC#CC(C)(C)Cl
InChIInChI=1S/C8H13Cl/c1-4-5-6-7-8(2,3)9/h4-5H2,1-3H3
InChIKeyWXWXSLFVKQEPMV-UHFFFAOYSA-N
MW144.64 g/mol
LogP2.81
Rot. Bonds1

About 2-chloro-2-methylhept-3-yne

2-chloro-2-methylhept-3-yne (PubChem CID 14323015) has the molecular formula C8H13Cl and a molecular weight of 144.64 g/mol. Its IUPAC name is 2-chloro-2-methylhept-3-yne.

Molecular Properties

Compound Name2-chloro-2-methylhept-3-yne
PubChem CID14323015
Molecular FormulaC8H13Cl
Molecular Weight144.64 g/mol
Exact Mass144.07
IUPAC Name2-chloro-2-methylhept-3-yne
SMILESCCCC#CC(C)(C)Cl
InChIInChI=1S/C8H13Cl/c1-4-5-6-7-8(2,3)9/h4-5H2,1-3H3
InChIKeyWXWXSLFVKQEPMV-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.64
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloro-2-methylhept-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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methylhept-3-yne?
The IUPAC name of 2-chloro-2-methylhept-3-yne (CID 14323015) is 2-chloro-2-methylhept-3-yne.
What is the SMILES notation for 2-chloro-2-methylhept-3-yne?
The canonical SMILES for 2-chloro-2-methylhept-3-yne is CCCC#CC(C)(C)Cl.
What is the InChIKey of 2-chloro-2-methylhept-3-yne?
The InChIKey is WXWXSLFVKQEPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl/c1-4-5-6-7-8(2,3)9/h4-5H2,1-3H3.
What are the key properties of 2-chloro-2-methylhept-3-yne?
2-chloro-2-methylhept-3-yne has a molecular weight of 144.64 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylhept-3-yne is sourced from PubChem (CID 14323015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).