ethyl 3-chlorohex-2-enoate

C8H13ClO2 — CID 54188657

IUPACethyl 3-chlorohex-2-enoate
SMILESCCCC(Cl)=CC(=O)OCC
InChIInChI=1S/C8H13ClO2/c1-3-5-7(9)6-8(10)11-4-2/h6H,3-5H2,1-2H3
InChIKeyPGXYJYHNVBBBIS-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-chlorohex-2-enoate

ethyl 3-chlorohex-2-enoate (PubChem CID 54188657) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is ethyl 3-chlorohex-2-enoate.

Molecular Properties

Compound Nameethyl 3-chlorohex-2-enoate
PubChem CID54188657
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Nameethyl 3-chlorohex-2-enoate
SMILESCCCC(Cl)=CC(=O)OCC
InChIInChI=1S/C8H13ClO2/c1-3-5-7(9)6-8(10)11-4-2/h6H,3-5H2,1-2H3
InChIKeyPGXYJYHNVBBBIS-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorohex-2-enoate?
The IUPAC name of ethyl 3-chlorohex-2-enoate (CID 54188657) is ethyl 3-chlorohex-2-enoate.
What is the SMILES notation for ethyl 3-chlorohex-2-enoate?
The canonical SMILES for ethyl 3-chlorohex-2-enoate is CCCC(Cl)=CC(=O)OCC.
What is the InChIKey of ethyl 3-chlorohex-2-enoate?
The InChIKey is PGXYJYHNVBBBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-5-7(9)6-8(10)11-4-2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-chlorohex-2-enoate?
ethyl 3-chlorohex-2-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 ethyl 3-chlorohex-2-enoate is sourced from PubChem (CID 54188657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).