3-chloro-4-hydroxypent-4-en-2-one

C5H7ClO2 — CID 139133826

IUPAC3-chloro-4-hydroxypent-4-en-2-one
SMILESC=C(O)C(Cl)C(C)=O
InChIInChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5,7H,1H2,2H3
InChIKeyTZCASGXEVBJNBN-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.25
Rot. Bonds2

About 3-chloro-4-hydroxypent-4-en-2-one

3-chloro-4-hydroxypent-4-en-2-one (PubChem CID 139133826) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 3-chloro-4-hydroxypent-4-en-2-one.

Molecular Properties

Compound Name3-chloro-4-hydroxypent-4-en-2-one
PubChem CID139133826
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name3-chloro-4-hydroxypent-4-en-2-one
SMILESC=C(O)C(Cl)C(C)=O
InChIInChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5,7H,1H2,2H3
InChIKeyTZCASGXEVBJNBN-UHFFFAOYSA-N
XLogP1.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.25
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2R)-2-chloro-3-oxobutanamide
CID 98075888
1,1-dichloropropan-2-one
CID 10567
acetic acid;3-methylbut-1-en-2-ol
CID 71446576
CID 131883821
CID 131883821
3-chloro-1-hydroxypentane-2,4-dione
CID 167631445
(2R)-2-chloro-N-methyl-3-oxobutanamide
CID 6999875
3-amino-4-hydroxypent-4-en-2-one;hydrochloride
CID 171991279
acetic acid;2-methylprop-1-ene
CID 139328555
acetic acid;benzene;chloroform
CID 161093060
4-chloro-3-hydroxypent-4-en-2-one
CID 151788502
3-chloro-2-iodobutanoic acid
CID 131861443
carbonochloridic acid;prop-1-en-2-olate
CID 172743448

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxypent-4-en-2-one?
The IUPAC name of 3-chloro-4-hydroxypent-4-en-2-one (CID 139133826) is 3-chloro-4-hydroxypent-4-en-2-one.
What is the SMILES notation for 3-chloro-4-hydroxypent-4-en-2-one?
The canonical SMILES for 3-chloro-4-hydroxypent-4-en-2-one is C=C(O)C(Cl)C(C)=O.
What is the InChIKey of 3-chloro-4-hydroxypent-4-en-2-one?
The InChIKey is TZCASGXEVBJNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5,7H,1H2,2H3.
What are the key properties of 3-chloro-4-hydroxypent-4-en-2-one?
3-chloro-4-hydroxypent-4-en-2-one has a molecular weight of 134.56 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxypent-4-en-2-one is sourced from PubChem (CID 139133826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).