(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one

C11H11BrO2 — CID 124638004

IUPAC(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C/[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h2-7,11,14H,1H3/b7-2+/t11-/m0/s1
InChIKeyWOVJCEPCGPJDTK-FOKSMMDQSA-N
MW255.11 g/mol
LogP2.63
Rot. Bonds3

About (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one

(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one (PubChem CID 124638004) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one
PubChem CID124638004
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C/[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h2-7,11,14H,1H3/b7-2+/t11-/m0/s1
InChIKeyWOVJCEPCGPJDTK-FOKSMMDQSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.63
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

(E)-1,3-bis(4-bromophenyl)prop-2-en-1-ol
CID 24894592
(1S)-1-(4-bromophenyl)prop-2-en-1-ol
CID 25140431
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
(Z,4S)-4-(4-chlorophenyl)-4-hydroxybut-2-enoic acid
CID 6914274
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
CID 129404262
3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
CID 116910714
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
2-bromo-2-(4-bromophenyl)-N-methylacetamide
CID 10470448
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
2-(4-bromophenyl)-2-hydroxyacetate
CID 3613236

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one?
The IUPAC name of (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one (CID 124638004) is (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one.
What is the SMILES notation for (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one?
The canonical SMILES for (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one is CC(=O)/C=C/[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one?
The InChIKey is WOVJCEPCGPJDTK-FOKSMMDQSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h2-7,11,14H,1H3/b7-2+/t11-/m0/s1.
What are the key properties of (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one?
(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one has a molecular weight of 255.11 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one is sourced from PubChem (CID 124638004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).