ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate

C11H15ClO2 — CID 11830826

IUPACethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(Cl)CCCC1
InChIInChI=1S/C11H15ClO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h7-8H,2-6H2,1H3/b8-7+
InChIKeyIERJHAFZPRGWQG-BQYQJAHWSA-N
MW214.69 g/mol
LogP3.17
Rot. Bonds3

About ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate

ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate (PubChem CID 11830826) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
PubChem CID11830826
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Nameethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(Cl)CCCC1
InChIInChI=1S/C11H15ClO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h7-8H,2-6H2,1H3/b8-7+
InChIKeyIERJHAFZPRGWQG-BQYQJAHWSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.17
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 (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate (CID 11830826) is ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate is CCOC(=O)/C=C/C1=C(Cl)CCCC1.
What is the InChIKey of ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate?
The InChIKey is IERJHAFZPRGWQG-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h7-8H,2-6H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate?
ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate has a molecular weight of 214.69 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 11830826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).