3,3-dimethyl-1-phenylpent-4-en-1-one

C13H16O — CID 14397690

IUPAC3,3-dimethyl-1-phenylpent-4-en-1-one
SMILESC=CC(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C13H16O/c1-4-13(2,3)10-12(14)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChIKeyWZQFTOSOQSCCFX-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.47
Rot. Bonds4

About 3,3-dimethyl-1-phenylpent-4-en-1-one

3,3-dimethyl-1-phenylpent-4-en-1-one (PubChem CID 14397690) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenylpent-4-en-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-phenylpent-4-en-1-one
PubChem CID14397690
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name3,3-dimethyl-1-phenylpent-4-en-1-one
SMILESC=CC(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C13H16O/c1-4-13(2,3)10-12(14)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChIKeyWZQFTOSOQSCCFX-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.47
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

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CID 101174071
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
CID 20642468
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one
CID 72708672
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
benzoic acid;ethane;ethene
CID 143334069
benzoic acid;ethene
CID 160765727
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
3,6,6-trimethyl-1,3-diphenylheptan-1-one
CID 102429461

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenylpent-4-en-1-one?
The IUPAC name of 3,3-dimethyl-1-phenylpent-4-en-1-one (CID 14397690) is 3,3-dimethyl-1-phenylpent-4-en-1-one.
What is the SMILES notation for 3,3-dimethyl-1-phenylpent-4-en-1-one?
The canonical SMILES for 3,3-dimethyl-1-phenylpent-4-en-1-one is C=CC(C)(C)CC(=O)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-phenylpent-4-en-1-one?
The InChIKey is WZQFTOSOQSCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-4-13(2,3)10-12(14)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3.
What are the key properties of 3,3-dimethyl-1-phenylpent-4-en-1-one?
3,3-dimethyl-1-phenylpent-4-en-1-one has a molecular weight of 188.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenylpent-4-en-1-one is sourced from PubChem (CID 14397690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).