(3-chloro-2-hydroxypropyl) butanoate

C7H13ClO3 — CID 13130148

IUPAC(3-chloro-2-hydroxypropyl) butanoate
SMILESCCCC(=O)OCC(O)CCl
InChIInChI=1S/C7H13ClO3/c1-2-3-7(10)11-5-6(9)4-8/h6,9H,2-5H2,1H3
InChIKeyPKWBKUUALJRCAQ-UHFFFAOYSA-N
MW180.63 g/mol
LogP0.93
Rot. Bonds5

About (3-chloro-2-hydroxypropyl) butanoate

(3-chloro-2-hydroxypropyl) butanoate (PubChem CID 13130148) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl) butanoate.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl) butanoate
PubChem CID13130148
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name(3-chloro-2-hydroxypropyl) butanoate
SMILESCCCC(=O)OCC(O)CCl
InChIInChI=1S/C7H13ClO3/c1-2-3-7(10)11-5-6(9)4-8/h6,9H,2-5H2,1H3
InChIKeyPKWBKUUALJRCAQ-UHFFFAOYSA-N
XLogP0.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 (3-chloro-2-hydroxypropyl) butanoate?
The IUPAC name of (3-chloro-2-hydroxypropyl) butanoate (CID 13130148) is (3-chloro-2-hydroxypropyl) butanoate.
What is the SMILES notation for (3-chloro-2-hydroxypropyl) butanoate?
The canonical SMILES for (3-chloro-2-hydroxypropyl) butanoate is CCCC(=O)OCC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl) butanoate?
The InChIKey is PKWBKUUALJRCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-2-3-7(10)11-5-6(9)4-8/h6,9H,2-5H2,1H3.
What are the key properties of (3-chloro-2-hydroxypropyl) butanoate?
(3-chloro-2-hydroxypropyl) butanoate has a molecular weight of 180.63 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl) butanoate is sourced from PubChem (CID 13130148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).