[(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate

C10H15ClO3 — CID 91697802

IUPAC[(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate
SMILESCC/C=C\CCOC(=O)CCC(=O)Cl
InChIInChI=1S/C10H15ClO3/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h3-4H,2,5-8H2,1H3/b4-3-
InChIKeyNZPJHOGEVJAUIC-ARJAWSKDSA-N
MW218.68 g/mol
LogP2.43
Rot. Bonds7

About [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate

[(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate (PubChem CID 91697802) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Name[(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate
PubChem CID91697802
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name[(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate
SMILESCC/C=C\CCOC(=O)CCC(=O)Cl
InChIInChI=1S/C10H15ClO3/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h3-4H,2,5-8H2,1H3/b4-3-
InChIKeyNZPJHOGEVJAUIC-ARJAWSKDSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Succinic acid, monochloride pent-4-enyl ester
CID 91694422
Succinic acid, monochloride pent-4-en-2-yl ester
CID 91710630
Butanoic acid, 4-chloro, (E)-3-hexenyl ester
CID 5352583
Butanoic acid, 4-chloro, (Z)-3-hexenyl ester
CID 5352584
Hex-3-enyl 4-chloro-4-oxobutanoate
CID 54138773
[(E)-hex-3-enyl] 4-chloro-4-oxobutanoate
CID 88012161

Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate?
The IUPAC name of [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate (CID 91697802) is [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate.
What is the SMILES notation for [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate?
The canonical SMILES for [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate is CC/C=C\CCOC(=O)CCC(=O)Cl.
What is the InChIKey of [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate?
The InChIKey is NZPJHOGEVJAUIC-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h3-4H,2,5-8H2,1H3/b4-3-.
What are the key properties of [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate?
[(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate has a molecular weight of 218.68 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-3-enyl] 4-chloro-4-oxobutanoate is sourced from PubChem (CID 91697802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).