propan-2-yl (E)-5-chloropent-2-enoate

C8H13ClO2 — CID 13484269

IUPACpropan-2-yl (E)-5-chloropent-2-enoate
SMILESCC(C)OC(=O)/C=C/CCCl
InChIInChI=1S/C8H13ClO2/c1-7(2)11-8(10)5-3-4-6-9/h3,5,7H,4,6H2,1-2H3/b5-3+
InChIKeyPRJQNVAPGMPECQ-HWKANZROSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds4

About propan-2-yl (E)-5-chloropent-2-enoate

propan-2-yl (E)-5-chloropent-2-enoate (PubChem CID 13484269) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is propan-2-yl (E)-5-chloropent-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-5-chloropent-2-enoate
PubChem CID13484269
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namepropan-2-yl (E)-5-chloropent-2-enoate
SMILESCC(C)OC(=O)/C=C/CCCl
InChIInChI=1S/C8H13ClO2/c1-7(2)11-8(10)5-3-4-6-9/h3,5,7H,4,6H2,1-2H3/b5-3+
InChIKeyPRJQNVAPGMPECQ-HWKANZROSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-5-chloropent-2-enoate?
The IUPAC name of propan-2-yl (E)-5-chloropent-2-enoate (CID 13484269) is propan-2-yl (E)-5-chloropent-2-enoate.
What is the SMILES notation for propan-2-yl (E)-5-chloropent-2-enoate?
The canonical SMILES for propan-2-yl (E)-5-chloropent-2-enoate is CC(C)OC(=O)/C=C/CCCl.
What is the InChIKey of propan-2-yl (E)-5-chloropent-2-enoate?
The InChIKey is PRJQNVAPGMPECQ-HWKANZROSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-7(2)11-8(10)5-3-4-6-9/h3,5,7H,4,6H2,1-2H3/b5-3+.
What are the key properties of propan-2-yl (E)-5-chloropent-2-enoate?
propan-2-yl (E)-5-chloropent-2-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-5-chloropent-2-enoate is sourced from PubChem (CID 13484269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).