methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate

C13H18O4 — CID 164680824

IUPACmethyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CCC(C)=O)C=CC(=O)C[C@H]1C
InChIInChI=1S/C13H18O4/c1-9-8-11(15)5-7-13(9,12(16)17-3)6-4-10(2)14/h5,7,9H,4,6,8H2,1-3H3/t9-,13+/m1/s1
InChIKeyBZFFABSGBVHMFB-RNCFNFMXSA-N
MW238.28 g/mol
LogP1.68
Rot. Bonds4

About methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate

methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate (PubChem CID 164680824) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
PubChem CID164680824
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CCC(C)=O)C=CC(=O)C[C@H]1C
InChIInChI=1S/C13H18O4/c1-9-8-11(15)5-7-13(9,12(16)17-3)6-4-10(2)14/h5,7,9H,4,6,8H2,1-3H3/t9-,13+/m1/s1
InChIKeyBZFFABSGBVHMFB-RNCFNFMXSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate
CID 162888201
Methyl 1-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 12563054
Methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 3745032
Methyl 2,6,6-trimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 68133032
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate (CID 164680824) is methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(CCC(C)=O)C=CC(=O)C[C@H]1C.
What is the InChIKey of methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is BZFFABSGBVHMFB-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-8-11(15)5-7-13(9,12(16)17-3)6-4-10(2)14/h5,7,9H,4,6,8H2,1-3H3/t9-,13+/m1/s1.
What are the key properties of methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate?
methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 164680824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).