[(E)-3-chloroprop-2-enyl] pentanoate

C8H13ClO2 — CID 5353038

IUPAC[(E)-3-chloroprop-2-enyl] pentanoate
SMILESCCCCC(=O)OC/C=C/Cl
InChIInChI=1S/C8H13ClO2/c1-2-3-5-8(10)11-7-4-6-9/h4,6H,2-3,5,7H2,1H3/b6-4+
InChIKeyOLCICKDOYCBKFY-GQCTYLIASA-N
MW176.64 g/mol
LogP2.47
Rot. Bonds5

About [(E)-3-chloroprop-2-enyl] pentanoate

[(E)-3-chloroprop-2-enyl] pentanoate (PubChem CID 5353038) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is [(E)-3-chloroprop-2-enyl] pentanoate.

Molecular Properties

Compound Name[(E)-3-chloroprop-2-enyl] pentanoate
PubChem CID5353038
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name[(E)-3-chloroprop-2-enyl] pentanoate
SMILESCCCCC(=O)OC/C=C/Cl
InChIInChI=1S/C8H13ClO2/c1-2-3-5-8(10)11-7-4-6-9/h4,6H,2-3,5,7H2,1H3/b6-4+
InChIKeyOLCICKDOYCBKFY-GQCTYLIASA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloroprop-2-enyl] pentanoate?
The IUPAC name of [(E)-3-chloroprop-2-enyl] pentanoate (CID 5353038) is [(E)-3-chloroprop-2-enyl] pentanoate.
What is the SMILES notation for [(E)-3-chloroprop-2-enyl] pentanoate?
The canonical SMILES for [(E)-3-chloroprop-2-enyl] pentanoate is CCCCC(=O)OC/C=C/Cl.
What is the InChIKey of [(E)-3-chloroprop-2-enyl] pentanoate?
The InChIKey is OLCICKDOYCBKFY-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13ClO2/c1-2-3-5-8(10)11-7-4-6-9/h4,6H,2-3,5,7H2,1H3/b6-4+.
What are the key properties of [(E)-3-chloroprop-2-enyl] pentanoate?
[(E)-3-chloroprop-2-enyl] pentanoate has a molecular weight of 176.64 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloroprop-2-enyl] pentanoate is sourced from PubChem (CID 5353038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).