propan-2-yl 4-chloropent-4-enoate

C8H13ClO2 — CID 174915371

IUPACpropan-2-yl 4-chloropent-4-enoate
SMILESC=C(Cl)CCC(=O)OC(C)C
InChIInChI=1S/C8H13ClO2/c1-6(2)11-8(10)5-4-7(3)9/h6H,3-5H2,1-2H3
InChIKeyCZWGAQDFCHNQAR-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.47
Rot. Bonds4

About propan-2-yl 4-chloropent-4-enoate

propan-2-yl 4-chloropent-4-enoate (PubChem CID 174915371) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is propan-2-yl 4-chloropent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloropent-4-enoate
PubChem CID174915371
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namepropan-2-yl 4-chloropent-4-enoate
SMILESC=C(Cl)CCC(=O)OC(C)C
InChIInChI=1S/C8H13ClO2/c1-6(2)11-8(10)5-4-7(3)9/h6H,3-5H2,1-2H3
InChIKeyCZWGAQDFCHNQAR-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 propan-2-yl 4-chloropent-4-enoate?
The IUPAC name of propan-2-yl 4-chloropent-4-enoate (CID 174915371) is propan-2-yl 4-chloropent-4-enoate.
What is the SMILES notation for propan-2-yl 4-chloropent-4-enoate?
The canonical SMILES for propan-2-yl 4-chloropent-4-enoate is C=C(Cl)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-chloropent-4-enoate?
The InChIKey is CZWGAQDFCHNQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-6(2)11-8(10)5-4-7(3)9/h6H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 4-chloropent-4-enoate?
propan-2-yl 4-chloropent-4-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloropent-4-enoate is sourced from PubChem (CID 174915371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).