hex-3-enyl 4-chloro-4-oxobutanoate

C10H15ClO3 — CID 54138773

IUPAChex-3-enyl 4-chloro-4-oxobutanoate
SMILESCCC=CCCOC(=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
InChIKeyNZPJHOGEVJAUIC-UHFFFAOYSA-N
MW218.68 g/mol
LogP2.43
Rot. Bonds7

About hex-3-enyl 4-chloro-4-oxobutanoate

hex-3-enyl 4-chloro-4-oxobutanoate (PubChem CID 54138773) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is hex-3-enyl 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Namehex-3-enyl 4-chloro-4-oxobutanoate
PubChem CID54138773
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Namehex-3-enyl 4-chloro-4-oxobutanoate
SMILESCCC=CCCOC(=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
InChIKeyNZPJHOGEVJAUIC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 4-chloro-4-oxobutanoate?
The IUPAC name of hex-3-enyl 4-chloro-4-oxobutanoate (CID 54138773) is hex-3-enyl 4-chloro-4-oxobutanoate.
What is the SMILES notation for hex-3-enyl 4-chloro-4-oxobutanoate?
The canonical SMILES for hex-3-enyl 4-chloro-4-oxobutanoate is CCC=CCCOC(=O)CCC(=O)Cl.
What is the InChIKey of hex-3-enyl 4-chloro-4-oxobutanoate?
The InChIKey is NZPJHOGEVJAUIC-UHFFFAOYSA-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.
What are the key properties of hex-3-enyl 4-chloro-4-oxobutanoate?
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 hex-3-enyl 4-chloro-4-oxobutanoate is sourced from PubChem (CID 54138773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).