1-(1-methoxycyclohexyl)prop-2-yn-1-one

C10H14O2 — CID 116748025

IUPAC1-(1-methoxycyclohexyl)prop-2-yn-1-one
SMILESC#CC(=O)C1(OC)CCCCC1
InChIInChI=1S/C10H14O2/c1-3-9(11)10(12-2)7-5-4-6-8-10/h1H,4-8H2,2H3
InChIKeyUDDDJCRHWKJMHG-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.54
Rot. Bonds2

About 1-(1-methoxycyclohexyl)prop-2-yn-1-one

1-(1-methoxycyclohexyl)prop-2-yn-1-one (PubChem CID 116748025) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(1-methoxycyclohexyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(1-methoxycyclohexyl)prop-2-yn-1-one
PubChem CID116748025
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(1-methoxycyclohexyl)prop-2-yn-1-one
SMILESC#CC(=O)C1(OC)CCCCC1
InChIInChI=1S/C10H14O2/c1-3-9(11)10(12-2)7-5-4-6-8-10/h1H,4-8H2,2H3
InChIKeyUDDDJCRHWKJMHG-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(1-methoxycyclohexyl)prop-2-yn-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

Related Compounds

1-(1-ethoxycycloheptyl)prop-2-yn-1-one
CID 116750710
1-(1-methoxycycloheptyl)ethanone
CID 83225564
1-(1-methoxycyclooctyl)propan-1-one
CID 83225194
1-(1-methoxycyclohexyl)butan-1-one
CID 83225702
ethane;1-methoxy-N-sulfanylcyclohexane-1-carboxamide
CID 171543267
1-(1-methoxycyclopentyl)-2-methylpropan-1-one
CID 104610067
(1-methoxycycloheptyl)-(oxan-4-yl)methanone
CID 116750496
1-(1-ethylcyclopentyl)prop-2-yn-1-one
CID 114978540
2-methoxy-1-(1-methoxycyclopentyl)ethanone
CID 104610256
1-(1-methoxycycloheptyl)but-3-en-1-one
CID 116750387
1-(1-methoxycyclopentyl)-3-methylbut-2-en-1-one
CID 104610255
cyclobutyl-(1-methoxycyclobutyl)methanone
CID 116706787

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclohexyl)prop-2-yn-1-one?
The IUPAC name of 1-(1-methoxycyclohexyl)prop-2-yn-1-one (CID 116748025) is 1-(1-methoxycyclohexyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(1-methoxycyclohexyl)prop-2-yn-1-one?
The canonical SMILES for 1-(1-methoxycyclohexyl)prop-2-yn-1-one is C#CC(=O)C1(OC)CCCCC1.
What is the InChIKey of 1-(1-methoxycyclohexyl)prop-2-yn-1-one?
The InChIKey is UDDDJCRHWKJMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-9(11)10(12-2)7-5-4-6-8-10/h1H,4-8H2,2H3.
What are the key properties of 1-(1-methoxycyclohexyl)prop-2-yn-1-one?
1-(1-methoxycyclohexyl)prop-2-yn-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclohexyl)prop-2-yn-1-one is sourced from PubChem (CID 116748025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).