pent-4-en-2-yl 3-chloropropanoate

C8H13ClO2 — CID 523728

IUPACpent-4-en-2-yl 3-chloropropanoate
SMILESC=CCC(C)OC(=O)CCCl
InChIInChI=1S/C8H13ClO2/c1-3-4-7(2)11-8(10)5-6-9/h3,7H,1,4-6H2,2H3
InChIKeyIVXMPKJYRQBPCG-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds5

About pent-4-en-2-yl 3-chloropropanoate

pent-4-en-2-yl 3-chloropropanoate (PubChem CID 523728) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is pent-4-en-2-yl 3-chloropropanoate.

Molecular Properties

Compound Namepent-4-en-2-yl 3-chloropropanoate
PubChem CID523728
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namepent-4-en-2-yl 3-chloropropanoate
SMILESC=CCC(C)OC(=O)CCCl
InChIInChI=1S/C8H13ClO2/c1-3-4-7(2)11-8(10)5-6-9/h3,7H,1,4-6H2,2H3
InChIKeyIVXMPKJYRQBPCG-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-chloropent-4-enoate
CID 11194508
Propanoic acid, 1-methyl-3-butenyl ester
CID 523722
Propanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 523723
Propanoic acid, 3-chloro, 3-butenyl ester
CID 523732
4-Penten-2-ol, chloroacetate
CID 527605
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674
Butanoic acid, 3-chloro, 1-methyl-3-butenyl ester
CID 527686
Butanoic acid, 3-chloro, 3-butenyl ester
CID 527692
Butanoic acid, 3-chloro, 4-pentenyl ester
CID 527693
Butanoic acid, 4-chloro, 1-methyl-3-butenyl ester
CID 527698
Propanoic acid, 3-chloro, (E)-3-hexenyl ester
CID 5463677
Propanoic acid, 3-chloro, (Z)-3-hexenyl ester
CID 6431013

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 3-chloropropanoate?
The IUPAC name of pent-4-en-2-yl 3-chloropropanoate (CID 523728) is pent-4-en-2-yl 3-chloropropanoate.
What is the SMILES notation for pent-4-en-2-yl 3-chloropropanoate?
The canonical SMILES for pent-4-en-2-yl 3-chloropropanoate is C=CCC(C)OC(=O)CCCl.
What is the InChIKey of pent-4-en-2-yl 3-chloropropanoate?
The InChIKey is IVXMPKJYRQBPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-4-7(2)11-8(10)5-6-9/h3,7H,1,4-6H2,2H3.
What are the key properties of pent-4-en-2-yl 3-chloropropanoate?
pent-4-en-2-yl 3-chloropropanoate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 3-chloropropanoate is sourced from PubChem (CID 523728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).