propyl 4-chloropent-4-enoate

C8H13ClO2 — CID 174975425

IUPACpropyl 4-chloropent-4-enoate
SMILESC=C(Cl)CCC(=O)OCCC
InChIInChI=1S/C8H13ClO2/c1-3-6-11-8(10)5-4-7(2)9/h2-6H2,1H3
InChIKeyWMXSIFSJYCPDHO-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.47
Rot. Bonds5

About propyl 4-chloropent-4-enoate

propyl 4-chloropent-4-enoate (PubChem CID 174975425) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is propyl 4-chloropent-4-enoate.

Molecular Properties

Compound Namepropyl 4-chloropent-4-enoate
PubChem CID174975425
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namepropyl 4-chloropent-4-enoate
SMILESC=C(Cl)CCC(=O)OCCC
InChIInChI=1S/C8H13ClO2/c1-3-6-11-8(10)5-4-7(2)9/h2-6H2,1H3
InChIKeyWMXSIFSJYCPDHO-UHFFFAOYSA-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 propyl 4-chloropent-4-enoate?
The IUPAC name of propyl 4-chloropent-4-enoate (CID 174975425) is propyl 4-chloropent-4-enoate.
What is the SMILES notation for propyl 4-chloropent-4-enoate?
The canonical SMILES for propyl 4-chloropent-4-enoate is C=C(Cl)CCC(=O)OCCC.
What is the InChIKey of propyl 4-chloropent-4-enoate?
The InChIKey is WMXSIFSJYCPDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-6-11-8(10)5-4-7(2)9/h2-6H2,1H3.
What are the key properties of propyl 4-chloropent-4-enoate?
propyl 4-chloropent-4-enoate 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 propyl 4-chloropent-4-enoate is sourced from PubChem (CID 174975425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).