ethyl 2-chlorohex-5-enoate

C8H13ClO2 — CID 172732895

IUPACethyl 2-chlorohex-5-enoate
SMILESC=CCCC(Cl)C(=O)OCC
InChIInChI=1S/C8H13ClO2/c1-3-5-6-7(9)8(10)11-4-2/h3,7H,1,4-6H2,2H3
InChIKeyIAOBVJVALQWJQH-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-chlorohex-5-enoate

ethyl 2-chlorohex-5-enoate (PubChem CID 172732895) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is ethyl 2-chlorohex-5-enoate.

Molecular Properties

Compound Nameethyl 2-chlorohex-5-enoate
PubChem CID172732895
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Nameethyl 2-chlorohex-5-enoate
SMILESC=CCCC(Cl)C(=O)OCC
InChIInChI=1S/C8H13ClO2/c1-3-5-6-7(9)8(10)11-4-2/h3,7H,1,4-6H2,2H3
InChIKeyIAOBVJVALQWJQH-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chlorohex-5-enoate?
The IUPAC name of ethyl 2-chlorohex-5-enoate (CID 172732895) is ethyl 2-chlorohex-5-enoate.
What is the SMILES notation for ethyl 2-chlorohex-5-enoate?
The canonical SMILES for ethyl 2-chlorohex-5-enoate is C=CCCC(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chlorohex-5-enoate?
The InChIKey is IAOBVJVALQWJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-5-6-7(9)8(10)11-4-2/h3,7H,1,4-6H2,2H3.
What are the key properties of ethyl 2-chlorohex-5-enoate?
ethyl 2-chlorohex-5-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chlorohex-5-enoate is sourced from PubChem (CID 172732895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).