6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C13H20O4 — CID 14189887

IUPAC6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C)CC=CCC1C(=O)O
InChIInChI=1S/C13H20O4/c1-12(2,3)17-11(16)13(4)8-6-5-7-9(13)10(14)15/h5-6,9H,7-8H2,1-4H3,(H,14,15)
InChIKeyVMFXDOFVGXKMMC-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds2

About 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid

6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 14189887) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID14189887
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C)CC=CCC1C(=O)O
InChIInChI=1S/C13H20O4/c1-12(2,3)17-11(16)13(4)8-6-5-7-9(13)10(14)15/h5-6,9H,7-8H2,1-4H3,(H,14,15)
InChIKeyVMFXDOFVGXKMMC-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid
CID 14189885
1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 150227987
tert-butyl 1-methyl-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 141102764
tert-butyl N-(1-methylcyclopent-3-en-1-yl)carbamate
CID 169494715
tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
CID 175646816
tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate
CID 59033327
2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid
CID 170554381
trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 15819068
cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 68592904
2,2-ditert-butylcyclopropane-1-carboxylic acid
CID 177269081
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
CID 59593712

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 14189887) is 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid is CC(C)(C)OC(=O)C1(C)CC=CCC1C(=O)O.
What is the InChIKey of 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VMFXDOFVGXKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2,3)17-11(16)13(4)8-6-5-7-9(13)10(14)15/h5-6,9H,7-8H2,1-4H3,(H,14,15).
What are the key properties of 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 14189887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).