(E)-1-chloro-4-methoxybut-3-en-2-one

C5H7ClO2 — CID 117273029

IUPAC(E)-1-chloro-4-methoxybut-3-en-2-one
SMILESCO/C=C/C(=O)CCl
InChIInChI=1S/C5H7ClO2/c1-8-3-2-5(7)4-6/h2-3H,4H2,1H3/b3-2+
InChIKeyUDTNRQHRWDECCJ-NSCUHMNNSA-N
MW134.56 g/mol
LogP0.95
Rot. Bonds3

About (E)-1-chloro-4-methoxybut-3-en-2-one

(E)-1-chloro-4-methoxybut-3-en-2-one (PubChem CID 117273029) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is (E)-1-chloro-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-chloro-4-methoxybut-3-en-2-one
PubChem CID117273029
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name(E)-1-chloro-4-methoxybut-3-en-2-one
SMILESCO/C=C/C(=O)CCl
InChIInChI=1S/C5H7ClO2/c1-8-3-2-5(7)4-6/h2-3H,4H2,1H3/b3-2+
InChIKeyUDTNRQHRWDECCJ-NSCUHMNNSA-N
XLogP0.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,5,5-trimethoxypent-1-en-3-one
CID 23144803
(E)-4-methoxy-2-oxobut-3-enoyl chloride
CID 15651848
sodium;hydride;3-methoxyprop-2-enoic acid
CID 175287980
5-methoxypenta-2,4-dienoic acid
CID 54531073
(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one
CID 83056822
2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999
butan-2-yl 3-methoxyprop-2-enoate
CID 74018995
(E)-1,5-dichloro-4-methylpent-3-en-2-one
CID 5367734
1,8-dimethoxyocta-1,3,5,7-tetraene
CID 163444931
(1E)-1-methoxy-3-methylbuta-1,3-diene
CID 10877062
(E)-5-anilino-1-methoxy-5-phenylpent-1-en-3-one
CID 102290866
(E,5R)-1-methoxy-5-phenyl-5-trimethylsilyloxypent-1-en-3-one
CID 11000400

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-4-methoxybut-3-en-2-one?
The IUPAC name of (E)-1-chloro-4-methoxybut-3-en-2-one (CID 117273029) is (E)-1-chloro-4-methoxybut-3-en-2-one.
What is the SMILES notation for (E)-1-chloro-4-methoxybut-3-en-2-one?
The canonical SMILES for (E)-1-chloro-4-methoxybut-3-en-2-one is CO/C=C/C(=O)CCl.
What is the InChIKey of (E)-1-chloro-4-methoxybut-3-en-2-one?
The InChIKey is UDTNRQHRWDECCJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-8-3-2-5(7)4-6/h2-3H,4H2,1H3/b3-2+.
What are the key properties of (E)-1-chloro-4-methoxybut-3-en-2-one?
(E)-1-chloro-4-methoxybut-3-en-2-one has a molecular weight of 134.56 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-methoxybut-3-en-2-one is sourced from PubChem (CID 117273029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).