(3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one

C7H11BrO2 — CID 101351578

IUPAC(3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one
SMILESCCC(O)/C(=C/Br)C(C)=O
InChIInChI=1S/C7H11BrO2/c1-3-7(10)6(4-8)5(2)9/h4,7,10H,3H2,1-2H3/b6-4+
InChIKeyADXQAEHMDMKZNS-GQCTYLIASA-N
MW207.07 g/mol
LogP1.63
Rot. Bonds3

About (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one

(3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one (PubChem CID 101351578) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one.

Molecular Properties

Compound Name(3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one
PubChem CID101351578
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one
SMILESCCC(O)/C(=C/Br)C(C)=O
InChIInChI=1S/C7H11BrO2/c1-3-7(10)6(4-8)5(2)9/h4,7,10H,3H2,1-2H3/b6-4+
InChIKeyADXQAEHMDMKZNS-GQCTYLIASA-N
XLogP1.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.63
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

4-Hydroxy-3-methylidenepentan-2-one
CID 12548542
2-Hexanone, 4-hydroxy-3-methylene-
CID 10997057
5-Hydroxy-4-methylideneheptan-3-one
CID 13205317
4-Hydroxy-3-methylideneheptan-2-one
CID 11029943
5-Hydroxy-4-methylidenehexan-3-one
CID 13205316
(4S)-4-Hydroxy-3-methylidenehexan-2-one
CID 11829448
(4R)-4-Hydroxy-3-methylidenehexan-2-one
CID 12140405
4-Hydroxy-5-methylhex-5-en-2-one
CID 13152678
(4R)-4-Hydroxy-5-methylhex-5-en-2-one
CID 13152679
(4S)-4-Hydroxy-5-methylhex-5-en-2-one
CID 13152680
5-Hydroxy-2,6-dimethylhepta-1,6-dien-3-one
CID 14657406
(4S)-4-Hydroxy-3-methylidenepentan-2-one
CID 23726584

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one?
The IUPAC name of (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one (CID 101351578) is (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one.
What is the SMILES notation for (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one?
The canonical SMILES for (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one is CCC(O)/C(=C/Br)C(C)=O.
What is the InChIKey of (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one?
The InChIKey is ADXQAEHMDMKZNS-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11BrO2/c1-3-7(10)6(4-8)5(2)9/h4,7,10H,3H2,1-2H3/b6-4+.
What are the key properties of (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one?
(3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one has a molecular weight of 207.07 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one is sourced from PubChem (CID 101351578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).