pent-4-enyl 4-chloro-4-oxobutanoate

C9H13ClO3 — CID 91694422

IUPACpent-4-enyl 4-chloro-4-oxobutanoate
SMILESC=CCCCOC(=O)CCC(=O)Cl
InChIInChI=1S/C9H13ClO3/c1-2-3-4-7-13-9(12)6-5-8(10)11/h2H,1,3-7H2
InChIKeyPHRBDCQEAPUJIR-UHFFFAOYSA-N
MW204.65 g/mol
LogP2.04
Rot. Bonds7

About pent-4-enyl 4-chloro-4-oxobutanoate

pent-4-enyl 4-chloro-4-oxobutanoate (PubChem CID 91694422) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is pent-4-enyl 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Namepent-4-enyl 4-chloro-4-oxobutanoate
PubChem CID91694422
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Namepent-4-enyl 4-chloro-4-oxobutanoate
SMILESC=CCCCOC(=O)CCC(=O)Cl
InChIInChI=1S/C9H13ClO3/c1-2-3-4-7-13-9(12)6-5-8(10)11/h2H,1,3-7H2
InChIKeyPHRBDCQEAPUJIR-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 52.04
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 cis-hex-3-enyl ester
CID 91697802
Succinic acid, monochloride pent-4-en-2-yl ester
CID 91710630
Butanoic acid, 4-chloro, 4-pentenyl ester
CID 527704
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 pent-4-enyl 4-chloro-4-oxobutanoate?
The IUPAC name of pent-4-enyl 4-chloro-4-oxobutanoate (CID 91694422) is pent-4-enyl 4-chloro-4-oxobutanoate.
What is the SMILES notation for pent-4-enyl 4-chloro-4-oxobutanoate?
The canonical SMILES for pent-4-enyl 4-chloro-4-oxobutanoate is C=CCCCOC(=O)CCC(=O)Cl.
What is the InChIKey of pent-4-enyl 4-chloro-4-oxobutanoate?
The InChIKey is PHRBDCQEAPUJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-2-3-4-7-13-9(12)6-5-8(10)11/h2H,1,3-7H2.
What are the key properties of pent-4-enyl 4-chloro-4-oxobutanoate?
pent-4-enyl 4-chloro-4-oxobutanoate has a molecular weight of 204.65 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 4-chloro-4-oxobutanoate is sourced from PubChem (CID 91694422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).