1-(3-methylphenoxy)hex-5-yn-3-one

C13H14O2 — CID 105076394

IUPAC1-(3-methylphenoxy)hex-5-yn-3-one
SMILESC#CCC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C13H14O2/c1-3-5-12(14)8-9-15-13-7-4-6-11(2)10-13/h1,4,6-7,10H,5,8-9H2,2H3
InChIKeySTQPTQFNBHRIQU-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-methylphenoxy)hex-5-yn-3-one

1-(3-methylphenoxy)hex-5-yn-3-one (PubChem CID 105076394) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(3-methylphenoxy)hex-5-yn-3-one.

Molecular Properties

Compound Name1-(3-methylphenoxy)hex-5-yn-3-one
PubChem CID105076394
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(3-methylphenoxy)hex-5-yn-3-one
SMILESC#CCC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C13H14O2/c1-3-5-12(14)8-9-15-13-7-4-6-11(2)10-13/h1,4,6-7,10H,5,8-9H2,2H3
InChIKeySTQPTQFNBHRIQU-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-methylphenoxy)hex-5-yn-3-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-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105123526
4-(3-methylphenoxy)-1-propoxybutan-2-one
CID 105114891
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
5-(3-methylphenoxy)-N-prop-2-ynylpentanamide
CID 60584237
5-methyl-1-(3-methylphenoxy)heptan-3-one
CID 105091716
1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613
1-(4-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
CID 105078427
1-(2-chlorophenyl)-3-(3-methylphenoxy)propan-1-one
CID 105081455
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)hex-5-yn-3-one?
The IUPAC name of 1-(3-methylphenoxy)hex-5-yn-3-one (CID 105076394) is 1-(3-methylphenoxy)hex-5-yn-3-one.
What is the SMILES notation for 1-(3-methylphenoxy)hex-5-yn-3-one?
The canonical SMILES for 1-(3-methylphenoxy)hex-5-yn-3-one is C#CCC(=O)CCOc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenoxy)hex-5-yn-3-one?
The InChIKey is STQPTQFNBHRIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-5-12(14)8-9-15-13-7-4-6-11(2)10-13/h1,4,6-7,10H,5,8-9H2,2H3.
What are the key properties of 1-(3-methylphenoxy)hex-5-yn-3-one?
1-(3-methylphenoxy)hex-5-yn-3-one has a molecular weight of 202.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)hex-5-yn-3-one is sourced from PubChem (CID 105076394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).