[(E)-hex-3-enyl] 2-chloropropanoate

C9H15ClO2 — CID 5463678

IUPAC[(E)-hex-3-enyl] 2-chloropropanoate
SMILESCC/C=C/CCOC(=O)C(C)Cl
InChIInChI=1S/C9H15ClO2/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8H,3,6-7H2,1-2H3/b5-4+
InChIKeyYLEQBTKAXAMNEF-SNAWJCMRSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About [(E)-hex-3-enyl] 2-chloropropanoate

[(E)-hex-3-enyl] 2-chloropropanoate (PubChem CID 5463678) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 2-chloropropanoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 2-chloropropanoate
PubChem CID5463678
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name[(E)-hex-3-enyl] 2-chloropropanoate
SMILESCC/C=C/CCOC(=O)C(C)Cl
InChIInChI=1S/C9H15ClO2/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8H,3,6-7H2,1-2H3/b5-4+
InChIKeyYLEQBTKAXAMNEF-SNAWJCMRSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

[(E)-hex-3-enyl] carbonochloridate
CID 13308511
propyl (2S)-2-chloropropanoate
CID 40565872
bis(hex-3-enyl) propanedioate
CID 54313444
1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91697840
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
hex-3-enyl 2,2-dimethylpropanoate
CID 3019988
2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
CID 140637121
2-hex-3-enoxycarbonyl-3-oxohexanedioic acid
CID 57233367
2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid
CID 18371064
[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
CID 15461361

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 2-chloropropanoate?
The IUPAC name of [(E)-hex-3-enyl] 2-chloropropanoate (CID 5463678) is [(E)-hex-3-enyl] 2-chloropropanoate.
What is the SMILES notation for [(E)-hex-3-enyl] 2-chloropropanoate?
The canonical SMILES for [(E)-hex-3-enyl] 2-chloropropanoate is CC/C=C/CCOC(=O)C(C)Cl.
What is the InChIKey of [(E)-hex-3-enyl] 2-chloropropanoate?
The InChIKey is YLEQBTKAXAMNEF-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of [(E)-hex-3-enyl] 2-chloropropanoate?
[(E)-hex-3-enyl] 2-chloropropanoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] 2-chloropropanoate is sourced from PubChem (CID 5463678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).