trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate

C13H20O5 — CID 132567600

IUPACtrans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H](C)[C@H](C(C)=O)C1
InChIInChI=1S/C13H20O5/c1-8-5-6-13(11(15)17-3,12(16)18-4)7-10(8)9(2)14/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyQNXDRDODLMDIQR-PSASIEDQSA-N
MW256.30 g/mol
LogP1.34
Rot. Bonds3

About trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate

trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate (PubChem CID 132567600) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate
PubChem CID132567600
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nametrans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H](C)[C@H](C(C)=O)C1
InChIInChI=1S/C13H20O5/c1-8-5-6-13(11(15)17-3,12(16)18-4)7-10(8)9(2)14/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyQNXDRDODLMDIQR-PSASIEDQSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate (CID 132567600) is trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@@H](C)[C@H](C(C)=O)C1.
What is the InChIKey of trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate?
The InChIKey is QNXDRDODLMDIQR-PSASIEDQSA-N. The full InChI is InChI=1S/C13H20O5/c1-8-5-6-13(11(15)17-3,12(16)18-4)7-10(8)9(2)14/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate?
trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 132567600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).