2-chloro-2-methyloct-3-yne

C9H15Cl — CID 10855756

IUPAC2-chloro-2-methyloct-3-yne
SMILESCCCCC#CC(C)(C)Cl
InChIInChI=1S/C9H15Cl/c1-4-5-6-7-8-9(2,3)10/h4-6H2,1-3H3
InChIKeyGLSIKGGKEBPEAV-UHFFFAOYSA-N
MW158.67 g/mol
LogP3.20
Rot. Bonds2

About 2-chloro-2-methyloct-3-yne

2-chloro-2-methyloct-3-yne (PubChem CID 10855756) has the molecular formula C9H15Cl and a molecular weight of 158.67 g/mol. Its IUPAC name is 2-chloro-2-methyloct-3-yne.

Molecular Properties

Compound Name2-chloro-2-methyloct-3-yne
PubChem CID10855756
Molecular FormulaC9H15Cl
Molecular Weight158.67 g/mol
Exact Mass158.09
IUPAC Name2-chloro-2-methyloct-3-yne
SMILESCCCCC#CC(C)(C)Cl
InChIInChI=1S/C9H15Cl/c1-4-5-6-7-8-9(2,3)10/h4-6H2,1-3H3
InChIKeyGLSIKGGKEBPEAV-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.67
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloro-2-methyloct-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-methyloct-3-yne?
The IUPAC name of 2-chloro-2-methyloct-3-yne (CID 10855756) is 2-chloro-2-methyloct-3-yne.
What is the SMILES notation for 2-chloro-2-methyloct-3-yne?
The canonical SMILES for 2-chloro-2-methyloct-3-yne is CCCCC#CC(C)(C)Cl.
What is the InChIKey of 2-chloro-2-methyloct-3-yne?
The InChIKey is GLSIKGGKEBPEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl/c1-4-5-6-7-8-9(2,3)10/h4-6H2,1-3H3.
What are the key properties of 2-chloro-2-methyloct-3-yne?
2-chloro-2-methyloct-3-yne has a molecular weight of 158.67 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-chloro-2-methyloct-3-yne is sourced from PubChem (CID 10855756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).