2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate

C15H24O5 — CID 56984303

IUPAC2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC(C)COC(=O)C1(O)C=CC(=O)CC1OCC(C)C
InChIInChI=1S/C15H24O5/c1-10(2)8-19-13-7-12(16)5-6-15(13,18)14(17)20-9-11(3)4/h5-6,10-11,13,18H,7-9H2,1-4H3
InChIKeyIBNOFNUJRPQNGT-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.49
Rot. Bonds6

About 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate

2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 56984303) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID56984303
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC(C)COC(=O)C1(O)C=CC(=O)CC1OCC(C)C
InChIInChI=1S/C15H24O5/c1-10(2)8-19-13-7-12(16)5-6-15(13,18)14(17)20-9-11(3)4/h5-6,10-11,13,18H,7-9H2,1-4H3
InChIKeyIBNOFNUJRPQNGT-UHFFFAOYSA-N
XLogP1.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
CID 162984693
Ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135080457
Dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 15322976
Methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 15322978
Dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 15329599
Methyl 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-enecarboxylate
CID 18755506
Ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90837162
2-Hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 22483917
ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate
CID 132557099
ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate
CID 132557101
methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,5-dihydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 132938977
[(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate
CID 154793176

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate (CID 56984303) is 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate is CC(C)COC(=O)C1(O)C=CC(=O)CC1OCC(C)C.
What is the InChIKey of 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is IBNOFNUJRPQNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-10(2)8-19-13-7-12(16)5-6-15(13,18)14(17)20-9-11(3)4/h5-6,10-11,13,18H,7-9H2,1-4H3.
What are the key properties of 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate?
2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 56984303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).