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

C10H17ClO2 — CID 5352579

IUPAC[(E)-hex-3-enyl] 2-chlorobutanoate
SMILESCC/C=C/CCOC(=O)C(Cl)CC
InChIInChI=1S/C10H17ClO2/c1-3-5-6-7-8-13-10(12)9(11)4-2/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyWKCOAKPPMVZACK-AATRIKPKSA-N
MW204.70 g/mol
LogP2.90
Rot. Bonds6

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

[(E)-hex-3-enyl] 2-chlorobutanoate (PubChem CID 5352579) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 2-chlorobutanoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 2-chlorobutanoate
PubChem CID5352579
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Name[(E)-hex-3-enyl] 2-chlorobutanoate
SMILESCC/C=C/CCOC(=O)C(Cl)CC
InChIInChI=1S/C10H17ClO2/c1-3-5-6-7-8-13-10(12)9(11)4-2/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyWKCOAKPPMVZACK-AATRIKPKSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.90
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

(Z)-3-Hexen-1-ol, chloroacetate
CID 5352559
trans-2,5-Dichloroacetoxy-2,5-dimethyl-3-hexene
CID 129721336
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674
Butanoic acid, 2-chloro, 3-butenyl ester
CID 527680
Butanoic acid, 2-chloro, 4-pentenyl ester
CID 527681
Butanoic acid, 3-chloro, 3-butenyl ester
CID 527692
(E)-3-Hexen-1-ol, chloroacetate
CID 5352553
(E)-3-Hexen-1-ol, dichloroacetate
CID 5352554
(Z)-3-Hexen-1-ol, dichloroacetate
CID 5352560
Butanoic acid, 2-chloro, (Z)-3-hexenyl ester
CID 5352580
Butanoic acid, 3-chloro, (E)-3-hexenyl ester
CID 5352581
Butanoic acid, 3-chloro, (Z)-3-hexenyl ester
CID 5352582

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 2-chlorobutanoate?
The IUPAC name of [(E)-hex-3-enyl] 2-chlorobutanoate (CID 5352579) is [(E)-hex-3-enyl] 2-chlorobutanoate.
What is the SMILES notation for [(E)-hex-3-enyl] 2-chlorobutanoate?
The canonical SMILES for [(E)-hex-3-enyl] 2-chlorobutanoate is CC/C=C/CCOC(=O)C(Cl)CC.
What is the InChIKey of [(E)-hex-3-enyl] 2-chlorobutanoate?
The InChIKey is WKCOAKPPMVZACK-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-3-5-6-7-8-13-10(12)9(11)4-2/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of [(E)-hex-3-enyl] 2-chlorobutanoate?
[(E)-hex-3-enyl] 2-chlorobutanoate has a molecular weight of 204.70 g/mol, XLogP of 2.90, 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] 2-chlorobutanoate is sourced from PubChem (CID 5352579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).