tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate

C12H17ClO2 — CID 139918307

IUPACtert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CCC(Cl)=C1
InChIInChI=1S/C12H17ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeySYCRPZIQNOTSNK-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.56
Rot. Bonds1

About tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate

tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918307) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918307
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Nametert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CCC(Cl)=C1
InChIInChI=1S/C12H17ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeySYCRPZIQNOTSNK-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Nocapyrone I
CID 71604595
6-But-2-en-2-yl-3-propylpyran-2-one
CID 78129752
Ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918299
Methyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918305
Tert-butyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918336
Propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918340
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
Tert-butyl cyclohexa-1,3-diene-1-carboxylate
CID 23049697
Tert-butyl 5-chloro-2-ethylidenepentanoate
CID 91174668
2,2,2-Trichloroethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 137512060
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 139918307) is tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate is CC1=C(C(=O)OC(C)(C)C)CCC(Cl)=C1.
What is the InChIKey of tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is SYCRPZIQNOTSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 228.72 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).