1-(2,4,6-trimethylphenyl)prop-2-yn-1-one

C12H12O — CID 114978604

IUPAC1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C12H12O/c1-5-11(13)12-9(3)6-8(2)7-10(12)4/h1,6-7H,2-4H3
InChIKeyWPKXAPAGOSUYNJ-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.43
Rot. Bonds1

About 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one

1-(2,4,6-trimethylphenyl)prop-2-yn-1-one (PubChem CID 114978604) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
PubChem CID114978604
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C12H12O/c1-5-11(13)12-9(3)6-8(2)7-10(12)4/h1,6-7H,2-4H3
InChIKeyWPKXAPAGOSUYNJ-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6-trimethylphenyl)but-3-yn-1-one
CID 114962026
1-(2,4,6-trimethylphenyl)pent-2-yn-1-one
CID 159277248
3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
CID 140911137
CID 140911137
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
lithium;hydride;(2,4,6-trimethylbenzoyl)phosphonic acid
CID 175208689
(2,4,6-trimethylbenzoyl)phosphinous acid
CID 69266180
[methyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
CID 59218785
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one (CID 114978604) is 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one is C#CC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one?
The InChIKey is WPKXAPAGOSUYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-5-11(13)12-9(3)6-8(2)7-10(12)4/h1,6-7H,2-4H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one?
1-(2,4,6-trimethylphenyl)prop-2-yn-1-one has a molecular weight of 172.23 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 114978604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).