(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one

C14H18O — CID 103453516

IUPAC(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(CC(C)C)c1
InChIInChI=1S/C14H18O/c1-4-6-14(15)13-8-5-7-12(10-13)9-11(2)3/h4-8,10-11H,9H2,1-3H3/b6-4+
InChIKeyVOXSBSOXMNCFCO-GQCTYLIASA-N
MW202.30 g/mol
LogP3.64
Rot. Bonds4

About (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one

(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one (PubChem CID 103453516) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one
PubChem CID103453516
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(CC(C)C)c1
InChIInChI=1S/C14H18O/c1-4-6-14(15)13-8-5-7-12(10-13)9-11(2)3/h4-8,10-11H,9H2,1-3H3/b6-4+
InChIKeyVOXSBSOXMNCFCO-GQCTYLIASA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)benzamide
CID 23130390
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
1-(3-propan-2-yloxyphenyl)but-2-en-1-one
CID 162367097
fluoro 3-(2-methylpropyl)benzoate
CID 176661814
(2,6-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543370
N,3-bis(2-methylpropyl)benzamide
CID 176945198
1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
CID 115812316
[3-(2-methylpropyl)phenyl]-pyridin-4-ylmethanone
CID 116543089
N-(3-methylphenyl)-3-(2-methylpropyl)benzamide
CID 158758785
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116606467
2,2,3,3-tetrafluoro-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 114032586
2-(2,6-dichlorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543159

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one (CID 103453516) is (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one is C/C=C/C(=O)c1cccc(CC(C)C)c1.
What is the InChIKey of (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one?
The InChIKey is VOXSBSOXMNCFCO-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18O/c1-4-6-14(15)13-8-5-7-12(10-13)9-11(2)3/h4-8,10-11H,9H2,1-3H3/b6-4+.
What are the key properties of (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one?
(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one 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 (E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 103453516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).