diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate

C12H20O4 — CID 135044229

IUPACdiethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H](C)C1
InChIInChI=1S/C12H20O4/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-12/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyCANJQZVRMYHSIR-VIFPVBQESA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds4

About diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate

diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate (PubChem CID 135044229) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate
PubChem CID135044229
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H](C)C1
InChIInChI=1S/C12H20O4/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-12/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyCANJQZVRMYHSIR-VIFPVBQESA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
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 diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate (CID 135044229) is diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@H](C)C1.
What is the InChIKey of diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is CANJQZVRMYHSIR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20O4/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-12/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate?
diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-3-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135044229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).