[(2S)-3-chloro-2-hydroxypropyl] butanoate

C7H13ClO3 — CID 11694005

IUPAC[(2S)-3-chloro-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CCl
InChIInChI=1S/C7H13ClO3/c1-2-3-7(10)11-5-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m1/s1
InChIKeyPKWBKUUALJRCAQ-ZCFIWIBFSA-N
MW180.63 g/mol
LogP0.93
Rot. Bonds5

About [(2S)-3-chloro-2-hydroxypropyl] butanoate

[(2S)-3-chloro-2-hydroxypropyl] butanoate (PubChem CID 11694005) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is [(2S)-3-chloro-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-chloro-2-hydroxypropyl] butanoate
PubChem CID11694005
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name[(2S)-3-chloro-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CCl
InChIInChI=1S/C7H13ClO3/c1-2-3-7(10)11-5-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m1/s1
InChIKeyPKWBKUUALJRCAQ-ZCFIWIBFSA-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 [(2S)-3-chloro-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-chloro-2-hydroxypropyl] butanoate (CID 11694005) is [(2S)-3-chloro-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-chloro-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-chloro-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CCl.
What is the InChIKey of [(2S)-3-chloro-2-hydroxypropyl] butanoate?
The InChIKey is PKWBKUUALJRCAQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-2-3-7(10)11-5-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of [(2S)-3-chloro-2-hydroxypropyl] butanoate?
[(2S)-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 [(2S)-3-chloro-2-hydroxypropyl] butanoate is sourced from PubChem (CID 11694005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).