1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone

C14H18O — CID 11816526

IUPAC1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone
SMILESC=CC(C)(C)Cc1cccc(C(C)=O)c1
InChIInChI=1S/C14H18O/c1-5-14(3,4)10-12-7-6-8-13(9-12)11(2)15/h5-9H,1,10H2,2-4H3
InChIKeyJXZURCDKPFSHPX-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.64
Rot. Bonds4

About 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone

1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone (PubChem CID 11816526) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone
PubChem CID11816526
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone
SMILESC=CC(C)(C)Cc1cccc(C(C)=O)c1
InChIInChI=1S/C14H18O/c1-5-14(3,4)10-12-7-6-8-13(9-12)11(2)15/h5-9H,1,10H2,2-4H3
InChIKeyJXZURCDKPFSHPX-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.64
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

1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethanone
CID 171363881
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one
CID 71378511
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
2-[(3-hydroxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639732
8-(3-acetylphenyl)octanal
CID 177486037
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone (CID 11816526) is 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone is C=CC(C)(C)Cc1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone?
The InChIKey is JXZURCDKPFSHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-5-14(3,4)10-12-7-6-8-13(9-12)11(2)15/h5-9H,1,10H2,2-4H3.
What are the key properties of 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone?
1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone has a molecular weight of 202.30 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone is sourced from PubChem (CID 11816526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).