[(E)-hex-3-enyl] 3-chloropropanoate

C9H15ClO2 — CID 5463677

IUPAC[(E)-hex-3-enyl] 3-chloropropanoate
SMILESCC/C=C/CCOC(=O)CCCl
InChIInChI=1S/C9H15ClO2/c1-2-3-4-5-8-12-9(11)6-7-10/h3-4H,2,5-8H2,1H3/b4-3+
InChIKeyRCTBGSWMRQJSLJ-ONEGZZNKSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds6

About [(E)-hex-3-enyl] 3-chloropropanoate

[(E)-hex-3-enyl] 3-chloropropanoate (PubChem CID 5463677) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 3-chloropropanoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 3-chloropropanoate
PubChem CID5463677
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name[(E)-hex-3-enyl] 3-chloropropanoate
SMILESCC/C=C/CCOC(=O)CCCl
InChIInChI=1S/C9H15ClO2/c1-2-3-4-5-8-12-9(11)6-7-10/h3-4H,2,5-8H2,1H3/b4-3+
InChIKeyRCTBGSWMRQJSLJ-ONEGZZNKSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 3-chloropropanoate?
The IUPAC name of [(E)-hex-3-enyl] 3-chloropropanoate (CID 5463677) is [(E)-hex-3-enyl] 3-chloropropanoate.
What is the SMILES notation for [(E)-hex-3-enyl] 3-chloropropanoate?
The canonical SMILES for [(E)-hex-3-enyl] 3-chloropropanoate is CC/C=C/CCOC(=O)CCCl.
What is the InChIKey of [(E)-hex-3-enyl] 3-chloropropanoate?
The InChIKey is RCTBGSWMRQJSLJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-2-3-4-5-8-12-9(11)6-7-10/h3-4H,2,5-8H2,1H3/b4-3+.
What are the key properties of [(E)-hex-3-enyl] 3-chloropropanoate?
[(E)-hex-3-enyl] 3-chloropropanoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] 3-chloropropanoate is sourced from PubChem (CID 5463677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).