ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate

C11H15ClO2 — CID 139918317

IUPACethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(CC)C=C(Cl)CC1
InChIInChI=1S/C11H15ClO2/c1-3-8-7-9(12)5-6-10(8)11(13)14-4-2/h7H,3-6H2,1-2H3
InChIKeyIXJJZZVJTKIXFY-UHFFFAOYSA-N
MW214.69 g/mol
LogP3.17
Rot. Bonds3

About ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate

ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918317) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918317
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Nameethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(CC)C=C(Cl)CC1
InChIInChI=1S/C11H15ClO2/c1-3-8-7-9(12)5-6-10(8)11(13)14-4-2/h7H,3-6H2,1-2H3
InChIKeyIXJJZZVJTKIXFY-UHFFFAOYSA-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

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Related Compounds

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CID 13042860
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CID 10661071
ethyl 2-phenylcyclohexene-1-carboxylate
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diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
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ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817
ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139885993
ethyl 5-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate
CID 54692116
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate (CID 139918317) is ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(CC)C=C(Cl)CC1.
What is the InChIKey of ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is IXJJZZVJTKIXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-3-8-7-9(12)5-6-10(8)11(13)14-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate?
ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate 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 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).