(3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one

C12H13BrO2 — CID 10945463

IUPAC(3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one
SMILESCC(=O)/C(=C/Br)C(O)Cc1ccccc1
InChIInChI=1S/C12H13BrO2/c1-9(14)11(8-13)12(15)7-10-5-3-2-4-6-10/h2-6,8,12,15H,7H2,1H3/b11-8-
InChIKeyKIIOOKLERVPBLO-FLIBITNWSA-N
MW269.14 g/mol
LogP2.46
Rot. Bonds4

About (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one

(3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one (PubChem CID 10945463) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one.

Molecular Properties

Compound Name(3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one
PubChem CID10945463
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name(3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one
SMILESCC(=O)/C(=C/Br)C(O)Cc1ccccc1
InChIInChI=1S/C12H13BrO2/c1-9(14)11(8-13)12(15)7-10-5-3-2-4-6-10/h2-6,8,12,15H,7H2,1H3/b11-8-
InChIKeyKIIOOKLERVPBLO-FLIBITNWSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
sodium;hydride;2-hydroxy-3-phenylpropanoic acid
CID 173185606
(2S)-2-hydroxy-3-phenylpropanethioic S-acid
CID 21114760
acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol
CID 174431181
2-hydroxy-N,N-dimethyl-3-phenylpropanamide
CID 18771503
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid
CID 174968865
4-amino-5-phenylpentane-2,3-dione
CID 20504562
(2R)-3-(4-benzylphenyl)-2-hydroxypropanoic acid
CID 150376143
N,N-diethyl-2-hydroxy-3-phenylpropanamide
CID 102481935
N-ethyl-2-hydroxy-3-phenylpropanamide
CID 13215108
bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)
CID 175418386

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one?
The IUPAC name of (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one (CID 10945463) is (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one.
What is the SMILES notation for (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one?
The canonical SMILES for (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one is CC(=O)/C(=C/Br)C(O)Cc1ccccc1.
What is the InChIKey of (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one?
The InChIKey is KIIOOKLERVPBLO-FLIBITNWSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-9(14)11(8-13)12(15)7-10-5-3-2-4-6-10/h2-6,8,12,15H,7H2,1H3/b11-8-.
What are the key properties of (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one?
(3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one has a molecular weight of 269.14 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one is sourced from PubChem (CID 10945463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).