1-(3,5-dimethylphenyl)hex-5-yn-1-one

C14H16O — CID 115798384

IUPAC1-(3,5-dimethylphenyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H16O/c1-4-5-6-7-14(15)13-9-11(2)8-12(3)10-13/h1,8-10H,5-7H2,2-3H3
InChIKeyCVJOSGUQRUYAAQ-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.29
Rot. Bonds4

About 1-(3,5-dimethylphenyl)hex-5-yn-1-one

1-(3,5-dimethylphenyl)hex-5-yn-1-one (PubChem CID 115798384) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)hex-5-yn-1-one
PubChem CID115798384
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name1-(3,5-dimethylphenyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H16O/c1-4-5-6-7-14(15)13-9-11(2)8-12(3)10-13/h1,8-10H,5-7H2,2-3H3
InChIKeyCVJOSGUQRUYAAQ-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)hex-5-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-(4-tert-butylphenyl)hex-5-yn-1-one
CID 115798436
1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one
CID 10448900
1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one
CID 105080881
1,3-bis(3,5-dimethylphenyl)propan-1-one
CID 24726508
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54177221
4-(3,5-dimethylphenyl)-4-oxobutanal
CID 175457717
1,3-dimethyl-5-pent-4-ynylbenzene
CID 134966774
4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
CID 146006918
CID 162413876
CID 162413876
hept-6-yn-2-one;methane;toluene
CID 159521930
1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one
CID 115798397
1-(5-amino-2-bromophenyl)hex-5-yn-1-one
CID 116602831

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)hex-5-yn-1-one?
The IUPAC name of 1-(3,5-dimethylphenyl)hex-5-yn-1-one (CID 115798384) is 1-(3,5-dimethylphenyl)hex-5-yn-1-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)hex-5-yn-1-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)hex-5-yn-1-one is C#CCCCC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)hex-5-yn-1-one?
The InChIKey is CVJOSGUQRUYAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-4-5-6-7-14(15)13-9-11(2)8-12(3)10-13/h1,8-10H,5-7H2,2-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)hex-5-yn-1-one?
1-(3,5-dimethylphenyl)hex-5-yn-1-one has a molecular weight of 200.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)hex-5-yn-1-one is sourced from PubChem (CID 115798384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).