tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate

C14H22O3 — CID 163444273

IUPACtert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate
SMILESCC(=O)[C@@H]1CCCC(C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O3/c1-9-7-6-8-11(10(2)15)12(9)13(16)17-14(3,4)5/h11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyBBECDMISOSGUHH-NSHDSACASA-N
MW238.33 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate

tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate (PubChem CID 163444273) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate
PubChem CID163444273
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate
SMILESCC(=O)[C@@H]1CCCC(C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O3/c1-9-7-6-8-11(10(2)15)12(9)13(16)17-14(3,4)5/h11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyBBECDMISOSGUHH-NSHDSACASA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
(-)-(4S,8S)-foedanolide
CID 102144600
3-Ethyl-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 44294225
(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-one
CID 71453698
(+)-(4R,8R)-Foedanolide
CID 102144601
6-Butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione
CID 162864176
3-Methyl-3,4,5,6-tetrahydrophthalic acid anhydride
CID 10130132
tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 102378135
3-Cyclohexyl-4-methylfuran-2,5-dione
CID 53752761
7-Methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
CID 54530942
1,3-Isobenzofurandione, 4,5,6,7-tetrahydro-4,7-dimethyl-
CID 564766
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
CID 586472

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate?
The IUPAC name of tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate (CID 163444273) is tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate is CC(=O)[C@@H]1CCCC(C)=C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate?
The InChIKey is BBECDMISOSGUHH-NSHDSACASA-N. The full InChI is InChI=1S/C14H22O3/c1-9-7-6-8-11(10(2)15)12(9)13(16)17-14(3,4)5/h11H,6-8H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate?
tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-acetyl-2-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 163444273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).