acetic acid;3-chloro-5-hydroxypentan-2-one

C7H13ClO4 — CID 53442657

IUPACacetic acid;3-chloro-5-hydroxypentan-2-one
SMILESCC(=O)C(Cl)CCO.CC(=O)O
InChIInChI=1S/C5H9ClO2.C2H4O2/c1-4(8)5(6)2-3-7;1-2(3)4/h5,7H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyNMHIUCPATVKCSP-UHFFFAOYSA-N
MW196.63 g/mol
LogP0.66
Rot. Bonds3

About acetic acid;3-chloro-5-hydroxypentan-2-one

acetic acid;3-chloro-5-hydroxypentan-2-one (PubChem CID 53442657) has the molecular formula C7H13ClO4 and a molecular weight of 196.63 g/mol. Its IUPAC name is acetic acid;3-chloro-5-hydroxypentan-2-one.

Molecular Properties

Compound Nameacetic acid;3-chloro-5-hydroxypentan-2-one
PubChem CID53442657
Molecular FormulaC7H13ClO4
Molecular Weight196.63 g/mol
Exact Mass196.05
IUPAC Nameacetic acid;3-chloro-5-hydroxypentan-2-one
SMILESCC(=O)C(Cl)CCO.CC(=O)O
InChIInChI=1S/C5H9ClO2.C2H4O2/c1-4(8)5(6)2-3-7;1-2(3)4/h5,7H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyNMHIUCPATVKCSP-UHFFFAOYSA-N
XLogP0.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-chloro-5-hydroxypentan-2-one?
The IUPAC name of acetic acid;3-chloro-5-hydroxypentan-2-one (CID 53442657) is acetic acid;3-chloro-5-hydroxypentan-2-one.
What is the SMILES notation for acetic acid;3-chloro-5-hydroxypentan-2-one?
The canonical SMILES for acetic acid;3-chloro-5-hydroxypentan-2-one is CC(=O)C(Cl)CCO.CC(=O)O.
What is the InChIKey of acetic acid;3-chloro-5-hydroxypentan-2-one?
The InChIKey is NMHIUCPATVKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.C2H4O2/c1-4(8)5(6)2-3-7;1-2(3)4/h5,7H,2-3H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-chloro-5-hydroxypentan-2-one?
acetic acid;3-chloro-5-hydroxypentan-2-one has a molecular weight of 196.63 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-chloro-5-hydroxypentan-2-one is sourced from PubChem (CID 53442657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).