3-methyl-1-prop-1-ynylcyclohexene

C10H14 — CID 45079233

IUPAC3-methyl-1-prop-1-ynylcyclohexene
SMILESCC#CC1=CC(C)CCC1
InChIInChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h8-9H,4,6-7H2,1-2H3
InChIKeyAPIVVSDUBNSULS-UHFFFAOYSA-N
MW134.22 g/mol
LogP2.76
Rot. Bonds

About 3-methyl-1-prop-1-ynylcyclohexene

3-methyl-1-prop-1-ynylcyclohexene (PubChem CID 45079233) has the molecular formula C10H14 and a molecular weight of 134.22 g/mol. Its IUPAC name is 3-methyl-1-prop-1-ynylcyclohexene.

Molecular Properties

Compound Name3-methyl-1-prop-1-ynylcyclohexene
PubChem CID45079233
Molecular FormulaC10H14
Molecular Weight134.22 g/mol
Exact Mass134.11
IUPAC Name3-methyl-1-prop-1-ynylcyclohexene
SMILESCC#CC1=CC(C)CCC1
InChIInChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h8-9H,4,6-7H2,1-2H3
InChIKeyAPIVVSDUBNSULS-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-methyl-1-prop-1-ynylcyclohexene 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-methyl-1-prop-1-ynylcyclohexene?
The IUPAC name of 3-methyl-1-prop-1-ynylcyclohexene (CID 45079233) is 3-methyl-1-prop-1-ynylcyclohexene.
What is the SMILES notation for 3-methyl-1-prop-1-ynylcyclohexene?
The canonical SMILES for 3-methyl-1-prop-1-ynylcyclohexene is CC#CC1=CC(C)CCC1.
What is the InChIKey of 3-methyl-1-prop-1-ynylcyclohexene?
The InChIKey is APIVVSDUBNSULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h8-9H,4,6-7H2,1-2H3.
What are the key properties of 3-methyl-1-prop-1-ynylcyclohexene?
3-methyl-1-prop-1-ynylcyclohexene has a molecular weight of 134.22 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-1-ynylcyclohexene is sourced from PubChem (CID 45079233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).