tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate

C14H22O2 — CID 130217503

IUPACtert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC1=CCC(C(=O)OC(C)(C)C)C(C)=C1
InChIInChI=1S/C14H22O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h7,9,12H,6,8H2,1-5H3
InChIKeyCKGJVUZNXLHUKK-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate

tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 130217503) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID130217503
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nametert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC1=CCC(C(=O)OC(C)(C)C)C(C)=C1
InChIInChI=1S/C14H22O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h7,9,12H,6,8H2,1-5H3
InChIKeyCKGJVUZNXLHUKK-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
CID 86692379
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tert-butyl (1S,3Z)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate (CID 130217503) is tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate is CCC1=CCC(C(=O)OC(C)(C)C)C(C)=C1.
What is the InChIKey of tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is CKGJVUZNXLHUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h7,9,12H,6,8H2,1-5H3.
What are the key properties of tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate?
tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-2-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 130217503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).