ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate

C13H19ClO2 — CID 139918321

IUPACethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C(C)(C)C)C=C(Cl)CC1
InChIInChI=1S/C13H19ClO2/c1-5-16-12(15)10-7-6-9(14)8-11(10)13(2,3)4/h8H,5-7H2,1-4H3
InChIKeyXRCMISNIWYTFAR-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.81
Rot. Bonds2

About ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate

ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918321) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
PubChem CID139918321
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Nameethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C(C)(C)C)C=C(Cl)CC1
InChIInChI=1S/C13H19ClO2/c1-5-16-12(15)10-7-6-9(14)8-11(10)13(2,3)4/h8H,5-7H2,1-4H3
InChIKeyXRCMISNIWYTFAR-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 118201
Ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918299
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
Methyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
CID 13894226
Ethyl 2-ethyl-6,6-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 21328712
2-methoxyethyl (6R)-2,4,6-trichlorocyclohexa-1,3-diene-1-carboxylate
CID 68026295
ethyl (Z)-3-chloro-2-propylhex-2-enoate
CID 101031693
2,2,2-Trichloroethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 137512060
(3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one
CID 138646693
Propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918253
Tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
CID 139918254
Tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918307

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate (CID 139918321) is ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C(C)(C)C)C=C(Cl)CC1.
What is the InChIKey of ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XRCMISNIWYTFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-5-16-12(15)10-7-6-9(14)8-11(10)13(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate?
ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 242.75 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).