trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate

C12H16O6 — CID 135039154

IUPACtrimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
SMILESCOC(=O)C1=C(C)[C@H](C(=O)OC)[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H16O6/c1-6-7(10(13)16-2)5-8(11(14)17-3)9(6)12(15)18-4/h8-9H,5H2,1-4H3/t8-,9-/m0/s1
InChIKeyIPXXGQWIZPWFHE-IUCAKERBSA-N
MW256.25 g/mol
LogP0.46
Rot. Bonds3

About trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate

trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate (PubChem CID 135039154) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
PubChem CID135039154
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nametrimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
SMILESCOC(=O)C1=C(C)[C@H](C(=O)OC)[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H16O6/c1-6-7(10(13)16-2)5-8(11(14)17-3)9(6)12(15)18-4/h8-9H,5H2,1-4H3/t8-,9-/m0/s1
InChIKeyIPXXGQWIZPWFHE-IUCAKERBSA-N
XLogP0.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
CID 66938095
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
dimethyl 5-methyl-2,3-dihydrofuran-2,4-dicarboxylate
CID 15310424
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate
CID 134356786
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
tetramethyl (1Z,5Z)-3,7-di(propan-2-yl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylate
CID 11080386
dimethyl 5-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 158390724
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate?
The IUPAC name of trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate (CID 135039154) is trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate is COC(=O)C1=C(C)[C@H](C(=O)OC)[C@@H](C(=O)OC)C1.
What is the InChIKey of trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate?
The InChIKey is IPXXGQWIZPWFHE-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16O6/c1-6-7(10(13)16-2)5-8(11(14)17-3)9(6)12(15)18-4/h8-9H,5H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate?
trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 135039154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).