1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one

C9H13BrO2 — CID 23007858

IUPAC1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one
SMILESC=CCC(O)(CC=C)C(=O)CBr
InChIInChI=1S/C9H13BrO2/c1-3-5-9(12,6-4-2)8(11)7-10/h3-4,12H,1-2,5-7H2
InChIKeyMCRWXLGGNRITAL-UHFFFAOYSA-N
MW233.10 g/mol
LogP1.83
Rot. Bonds6

About 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one

1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one (PubChem CID 23007858) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one.

Molecular Properties

Compound Name1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one
PubChem CID23007858
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one
SMILESC=CCC(O)(CC=C)C(=O)CBr
InChIInChI=1S/C9H13BrO2/c1-3-5-9(12,6-4-2)8(11)7-10/h3-4,12H,1-2,5-7H2
InChIKeyMCRWXLGGNRITAL-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyacetic acid;2-hydroxy-2-prop-2-enylpent-4-enoic acid
CID 88654397
potassium;hydride;[2-hydroxy-2-(hydroxymethyl)pent-4-enoyl] 2-hydroxy-2-(hydroxymethyl)pent-4-enoate
CID 173390859
7-hydroxy-7-prop-2-enyldodecan-6-one
CID 88832433
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
4-(3-bromopropyl)hepta-1,6-dien-4-ol
CID 23007811
2,2-bis(prop-2-enyl)pent-4-enoyl chloride
CID 18943909
4-aminohepta-1,6-dien-4-ol
CID 87970022
dipotassium;3-bromoprop-1-ene;carbonate
CID 86748963
2,2-bis(prop-2-enyl)pent-4-ene-1,1,1-triol
CID 155341339
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927
3-bromoprop-1-ene;zinc
CID 87243076
2-ethenyl-2-hydroxypent-4-enal
CID 173106151

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one?
The IUPAC name of 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one (CID 23007858) is 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one.
What is the SMILES notation for 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one?
The canonical SMILES for 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one is C=CCC(O)(CC=C)C(=O)CBr.
What is the InChIKey of 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one?
The InChIKey is MCRWXLGGNRITAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-3-5-9(12,6-4-2)8(11)7-10/h3-4,12H,1-2,5-7H2.
What are the key properties of 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one?
1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one has a molecular weight of 233.10 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one is sourced from PubChem (CID 23007858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).