methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate

C12H20O2 — CID 11481009

IUPACmethyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(C)=CC[C@H](C)C1(C)C
InChIInChI=1S/C12H20O2/c1-8-6-7-9(2)12(3,4)10(8)11(13)14-5/h6,9-10H,7H2,1-5H3/t9-,10?/m0/s1
InChIKeyRVCUIJIDOUCODD-RGURZIINSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds1

About methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate

methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate (PubChem CID 11481009) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
PubChem CID11481009
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(C)=CC[C@H](C)C1(C)C
InChIInChI=1S/C12H20O2/c1-8-6-7-9(2)12(3,4)10(8)11(13)14-5/h6,9-10H,7H2,1-5H3/t9-,10?/m0/s1
InChIKeyRVCUIJIDOUCODD-RGURZIINSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 57323826
methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 22213012
methyl 2,2-dimethyl-3-methylidenecyclopropane-1-carboxylate
CID 45089915
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropane-1-carboxylate
CID 101343434
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-ol
CID 54186290
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
CID 100968383
methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 15226289
methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
CID 13152938
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360
6-[(E)-but-1-enyl]-1,4,5,5-tetramethylcyclohexene
CID 170315816

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate (CID 11481009) is methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate is COC(=O)C1C(C)=CC[C@H](C)C1(C)C.
What is the InChIKey of methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate?
The InChIKey is RVCUIJIDOUCODD-RGURZIINSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-6-7-9(2)12(3,4)10(8)11(13)14-5/h6,9-10H,7H2,1-5H3/t9-,10?/m0/s1.
What are the key properties of methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate?
methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11481009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).