(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one

C13H14O2 — CID 130348603

IUPAC(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(CC(C)=O)cc1
InChIInChI=1S/C13H14O2/c1-10(14)3-4-12-5-7-13(8-6-12)9-11(2)15/h3-8H,9H2,1-2H3/b4-3+
InChIKeyGKGNSTQJJYIOGD-ONEGZZNKSA-N
MW202.25 g/mol
LogP2.42
Rot. Bonds4

About (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one

(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one (PubChem CID 130348603) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
PubChem CID130348603
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(CC(C)=O)cc1
InChIInChI=1S/C13H14O2/c1-10(14)3-4-12-5-7-13(8-6-12)9-11(2)15/h3-8H,9H2,1-2H3/b4-3+
InChIKeyGKGNSTQJJYIOGD-ONEGZZNKSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527944
(E)-N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527941
1-[4-(3-aminoprop-1-enyl)phenyl]propan-2-one
CID 169463829
1-(4-ethenylphenyl)propan-2-one
CID 70398942
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one
CID 160610282
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide
CID 164996905
ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate
CID 135273843
1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one
CID 158873409
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
CID 163464588
1-[4-[(E)-2-methylbut-2-enyl]phenyl]propan-2-one
CID 155748385

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one (CID 130348603) is (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(CC(C)=O)cc1.
What is the InChIKey of (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one?
The InChIKey is GKGNSTQJJYIOGD-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14O2/c1-10(14)3-4-12-5-7-13(8-6-12)9-11(2)15/h3-8H,9H2,1-2H3/b4-3+.
What are the key properties of (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one?
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 130348603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).