3-chloropropyl prop-2-enoate

C6H9ClO2 — CID 15722985

IUPAC3-chloropropyl prop-2-enoate
SMILESC=CC(=O)OCCCCl
InChIInChI=1S/C6H9ClO2/c1-2-6(8)9-5-3-4-7/h2H,1,3-5H2
InChIKeyKWCPPCKBBRBYEE-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds4

About 3-chloropropyl prop-2-enoate

3-chloropropyl prop-2-enoate (PubChem CID 15722985) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 3-chloropropyl prop-2-enoate.

Molecular Properties

Compound Name3-chloropropyl prop-2-enoate
PubChem CID15722985
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name3-chloropropyl prop-2-enoate
SMILESC=CC(=O)OCCCCl
InChIInChI=1S/C6H9ClO2/c1-2-6(8)9-5-3-4-7/h2H,1,3-5H2
InChIKeyKWCPPCKBBRBYEE-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.34
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl prop-2-enoate?
The IUPAC name of 3-chloropropyl prop-2-enoate (CID 15722985) is 3-chloropropyl prop-2-enoate.
What is the SMILES notation for 3-chloropropyl prop-2-enoate?
The canonical SMILES for 3-chloropropyl prop-2-enoate is C=CC(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl prop-2-enoate?
The InChIKey is KWCPPCKBBRBYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-2-6(8)9-5-3-4-7/h2H,1,3-5H2.
What are the key properties of 3-chloropropyl prop-2-enoate?
3-chloropropyl prop-2-enoate has a molecular weight of 148.59 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl prop-2-enoate is sourced from PubChem (CID 15722985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).