2,2-dimethyl-1-phenylbut-3-en-1-one

C12H14O — CID 569795

IUPAC2,2-dimethyl-1-phenylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-4-12(2,3)11(13)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3
InChIKeyYVSVBBOOERFCLA-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.08
Rot. Bonds3

About 2,2-dimethyl-1-phenylbut-3-en-1-one

2,2-dimethyl-1-phenylbut-3-en-1-one (PubChem CID 569795) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2,2-dimethyl-1-phenylbut-3-en-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-phenylbut-3-en-1-one
PubChem CID569795
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2,2-dimethyl-1-phenylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-4-12(2,3)11(13)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3
InChIKeyYVSVBBOOERFCLA-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-3,3-dimethyl-1-phenylpent-4-en-1-one
CID 134993286
benzoic acid;ethane;ethene
CID 143334069
(NZ)-N-(2,2-dimethyl-1-phenylbut-3-enylidene)hydroxylamine
CID 124643608
benzoic acid;ethene
CID 160765727
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate
CID 102073320
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one
CID 101044559

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-phenylbut-3-en-1-one?
The IUPAC name of 2,2-dimethyl-1-phenylbut-3-en-1-one (CID 569795) is 2,2-dimethyl-1-phenylbut-3-en-1-one.
What is the SMILES notation for 2,2-dimethyl-1-phenylbut-3-en-1-one?
The canonical SMILES for 2,2-dimethyl-1-phenylbut-3-en-1-one is C=CC(C)(C)C(=O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-phenylbut-3-en-1-one?
The InChIKey is YVSVBBOOERFCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-4-12(2,3)11(13)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3.
What are the key properties of 2,2-dimethyl-1-phenylbut-3-en-1-one?
2,2-dimethyl-1-phenylbut-3-en-1-one has a molecular weight of 174.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-phenylbut-3-en-1-one is sourced from PubChem (CID 569795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).