pent-4-en-2-yl 2-chloroacetate

C7H11ClO2 — CID 527605

IUPACpent-4-en-2-yl 2-chloroacetate
SMILESC=CCC(C)OC(=O)CCl
InChIInChI=1S/C7H11ClO2/c1-3-4-6(2)10-7(9)5-8/h3,6H,1,4-5H2,2H3
InChIKeyMLUZZPKUPKESMI-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds4

About pent-4-en-2-yl 2-chloroacetate

pent-4-en-2-yl 2-chloroacetate (PubChem CID 527605) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is pent-4-en-2-yl 2-chloroacetate.

Molecular Properties

Compound Namepent-4-en-2-yl 2-chloroacetate
PubChem CID527605
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namepent-4-en-2-yl 2-chloroacetate
SMILESC=CCC(C)OC(=O)CCl
InChIInChI=1S/C7H11ClO2/c1-3-4-6(2)10-7(9)5-8/h3,6H,1,4-5H2,2H3
InChIKeyMLUZZPKUPKESMI-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
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

Pent-4-en-2-yl 2-chloro-2,2-difluoroacetate
CID 140063873
Propanoic acid, 2-chloro, 3-butenyl ester
CID 523724
4-Penten-1-ol, chloroacetate
CID 527598
Hex-1-en-3-yl 2-chloroacetate
CID 85993849
Propanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 523723
Propanoic acid, 2-chloro, 4-pentenyl ester
CID 523725
Propanoic acid, 3-chloro, 1-methyl-3-butenyl ester
CID 523728
3-Buten-1-ol, chloroacetate
CID 527591
3-Buten-1-ol, dichloroacetate
CID 527593
4-Penten-2-ol, dichloroacetate
CID 527607
4-Penten-2-ol, trichloroacetate
CID 527609
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 2-chloroacetate?
The IUPAC name of pent-4-en-2-yl 2-chloroacetate (CID 527605) is pent-4-en-2-yl 2-chloroacetate.
What is the SMILES notation for pent-4-en-2-yl 2-chloroacetate?
The canonical SMILES for pent-4-en-2-yl 2-chloroacetate is C=CCC(C)OC(=O)CCl.
What is the InChIKey of pent-4-en-2-yl 2-chloroacetate?
The InChIKey is MLUZZPKUPKESMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-3-4-6(2)10-7(9)5-8/h3,6H,1,4-5H2,2H3.
What are the key properties of pent-4-en-2-yl 2-chloroacetate?
pent-4-en-2-yl 2-chloroacetate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 4 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 2-chloroacetate is sourced from PubChem (CID 527605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).