3-chloropropyl acetate

C5H9ClO2 — CID 12334

IUPAC3-chloropropyl acetate
SMILESCC(=O)OCCCCl
InChIInChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3
InChIKeyKPOHQIPNNIMWRL-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.18
Rot. Bonds3

About 3-chloropropyl acetate

3-chloropropyl acetate (PubChem CID 12334) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 3-chloropropyl acetate.

Molecular Properties

Compound Name3-chloropropyl acetate
PubChem CID12334
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name3-chloropropyl acetate
SMILESCC(=O)OCCCCl
InChIInChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3
InChIKeyKPOHQIPNNIMWRL-UHFFFAOYSA-N
XLogP1.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl acetate?
The IUPAC name of 3-chloropropyl acetate (CID 12334) is 3-chloropropyl acetate.
What is the SMILES notation for 3-chloropropyl acetate?
The canonical SMILES for 3-chloropropyl acetate is CC(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl acetate?
The InChIKey is KPOHQIPNNIMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3.
What are the key properties of 3-chloropropyl acetate?
3-chloropropyl acetate has a molecular weight of 136.58 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl acetate is sourced from PubChem (CID 12334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).