cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate

C13H22O4 — CID 134941051

IUPACcis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](C)[C@@H](C)C1
InChIInChI=1S/C13H22O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h9-10H,5-8H2,1-4H3/t9-,10+
InChIKeyRESXSWHGIMNHNE-AOOOYVTPSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds4

About cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate

cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate (PubChem CID 134941051) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate
PubChem CID134941051
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namecis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](C)[C@@H](C)C1
InChIInChI=1S/C13H22O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h9-10H,5-8H2,1-4H3/t9-,10+
InChIKeyRESXSWHGIMNHNE-AOOOYVTPSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate (CID 134941051) is cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](C)[C@@H](C)C1.
What is the InChIKey of cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate?
The InChIKey is RESXSWHGIMNHNE-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h9-10H,5-8H2,1-4H3/t9-,10+.
What are the key properties of cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate?
cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (3S,4R)-3,4-dimethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134941051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).