ethyl 2-(chloromethyl)hex-2-enoate

C9H15ClO2 — CID 86137647

IUPACethyl 2-(chloromethyl)hex-2-enoate
SMILESCCCC=C(CCl)C(=O)OCC
InChIInChI=1S/C9H15ClO2/c1-3-5-6-8(7-10)9(11)12-4-2/h6H,3-5,7H2,1-2H3
InChIKeyPIGRXBZXHGPGCA-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-(chloromethyl)hex-2-enoate

ethyl 2-(chloromethyl)hex-2-enoate (PubChem CID 86137647) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)hex-2-enoate
PubChem CID86137647
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Nameethyl 2-(chloromethyl)hex-2-enoate
SMILESCCCC=C(CCl)C(=O)OCC
InChIInChI=1S/C9H15ClO2/c1-3-5-6-8(7-10)9(11)12-4-2/h6H,3-5,7H2,1-2H3
InChIKeyPIGRXBZXHGPGCA-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
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 ethyl 2-(chloromethyl)hex-2-enoate?
The IUPAC name of ethyl 2-(chloromethyl)hex-2-enoate (CID 86137647) is ethyl 2-(chloromethyl)hex-2-enoate.
What is the SMILES notation for ethyl 2-(chloromethyl)hex-2-enoate?
The canonical SMILES for ethyl 2-(chloromethyl)hex-2-enoate is CCCC=C(CCl)C(=O)OCC.
What is the InChIKey of ethyl 2-(chloromethyl)hex-2-enoate?
The InChIKey is PIGRXBZXHGPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-5-6-8(7-10)9(11)12-4-2/h6H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2-(chloromethyl)hex-2-enoate?
ethyl 2-(chloromethyl)hex-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)hex-2-enoate is sourced from PubChem (CID 86137647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).