dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate

C12H18O5 — CID 135297796

IUPACdimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(C)=O)C[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H18O5/c1-7(13)8-4-9(11(14)16-2)6-10(5-8)12(15)17-3/h8-10H,4-6H2,1-3H3/t8?,9-,10?/m1/s1
InChIKeyQHWDFTUWVRUPAA-HWOCKDDLSA-N
MW242.27 g/mol
LogP0.95
Rot. Bonds3

About dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate

dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate (PubChem CID 135297796) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
PubChem CID135297796
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(C)=O)C[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H18O5/c1-7(13)8-4-9(11(14)16-2)6-10(5-8)12(15)17-3/h8-10H,4-6H2,1-3H3/t8?,9-,10?/m1/s1
InChIKeyQHWDFTUWVRUPAA-HWOCKDDLSA-N
XLogP0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
methyl 3-(hydroxycarbamoyl)cyclobutane-1-carboxylate
CID 130678698
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
CID 67108290
methyl 3-methylsulfinyloxycyclobutane-1-carboxylate
CID 138709978
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
methyl 3-(dimethylamino)cyclobutane-1-carboxylate
CID 90410277
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate (CID 135297796) is dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate is COC(=O)C1CC(C(C)=O)C[C@@H](C(=O)OC)C1.
What is the InChIKey of dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate?
The InChIKey is QHWDFTUWVRUPAA-HWOCKDDLSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(13)8-4-9(11(14)16-2)6-10(5-8)12(15)17-3/h8-10H,4-6H2,1-3H3/t8?,9-,10?/m1/s1.
What are the key properties of dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate?
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 135297796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).