3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione

C8H13ClO3 — CID 45378845

IUPAC3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione
SMILESCC(=O)C(CC(O)CCl)C(C)=O
InChIInChI=1S/C8H13ClO3/c1-5(10)8(6(2)11)3-7(12)4-9/h7-8,12H,3-4H2,1-2H3
InChIKeyLRISKSFQPYFZPC-UHFFFAOYSA-N
MW192.64 g/mol
LogP0.77
Rot. Bonds5

About 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione

3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione (PubChem CID 45378845) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione
PubChem CID45378845
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione
SMILESCC(=O)C(CC(O)CCl)C(C)=O
InChIInChI=1S/C8H13ClO3/c1-5(10)8(6(2)11)3-7(12)4-9/h7-8,12H,3-4H2,1-2H3
InChIKeyLRISKSFQPYFZPC-UHFFFAOYSA-N
XLogP0.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-chloro-4-methylpentan-2-ol
CID 641049
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
acetic acid;1-chloro-3-iodopropan-2-ol
CID 71332339
1-chloro-3-(18F)fluoropropan-2-ol
CID 59622889
3,6-diacetyloctane-2,7-dione
CID 4712238
(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
CID 21150043
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 71431738
6-chloro-3,5-dihydroxyhexanal
CID 22278470
3-(hydroxymethyl)pentane-2,4-dione
CID 21422016
4-chloro-3-hydroxybutanehydrazide
CID 18471707
(5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride
CID 88759532
1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one
CID 174888345

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione?
The IUPAC name of 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione (CID 45378845) is 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione.
What is the SMILES notation for 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione?
The canonical SMILES for 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione is CC(=O)C(CC(O)CCl)C(C)=O.
What is the InChIKey of 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione?
The InChIKey is LRISKSFQPYFZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-5(10)8(6(2)11)3-7(12)4-9/h7-8,12H,3-4H2,1-2H3.
What are the key properties of 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione?
3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione has a molecular weight of 192.64 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione is sourced from PubChem (CID 45378845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).