3-prop-2-ynylcyclohexan-1-one

C9H12O — CID 13095611

IUPAC3-prop-2-ynylcyclohexan-1-one
SMILESC#CCC1CCCC(=O)C1
InChIInChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h1,8H,3-7H2
InChIKeyDGMLFWBBVUHWDM-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.77
Rot. Bonds1

About 3-prop-2-ynylcyclohexan-1-one

3-prop-2-ynylcyclohexan-1-one (PubChem CID 13095611) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3-prop-2-ynylcyclohexan-1-one.

Molecular Properties

Compound Name3-prop-2-ynylcyclohexan-1-one
PubChem CID13095611
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3-prop-2-ynylcyclohexan-1-one
SMILESC#CCC1CCCC(=O)C1
InChIInChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h1,8H,3-7H2
InChIKeyDGMLFWBBVUHWDM-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-prop-2-ynylcyclohexan-1-one 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-prop-2-ynylcyclohexan-1-one?
The IUPAC name of 3-prop-2-ynylcyclohexan-1-one (CID 13095611) is 3-prop-2-ynylcyclohexan-1-one.
What is the SMILES notation for 3-prop-2-ynylcyclohexan-1-one?
The canonical SMILES for 3-prop-2-ynylcyclohexan-1-one is C#CCC1CCCC(=O)C1.
What is the InChIKey of 3-prop-2-ynylcyclohexan-1-one?
The InChIKey is DGMLFWBBVUHWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h1,8H,3-7H2.
What are the key properties of 3-prop-2-ynylcyclohexan-1-one?
3-prop-2-ynylcyclohexan-1-one has a molecular weight of 136.19 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylcyclohexan-1-one is sourced from PubChem (CID 13095611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).