diethyl 3-hydroxycyclopentane-1,1-dicarboxylate

C11H18O5 — CID 18970186

IUPACdiethyl 3-hydroxycyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(O)C1
InChIInChI=1S/C11H18O5/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h8,12H,3-7H2,1-2H3
InChIKeyMLOZQIXOIZCXKB-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.64
Rot. Bonds4

About diethyl 3-hydroxycyclopentane-1,1-dicarboxylate

diethyl 3-hydroxycyclopentane-1,1-dicarboxylate (PubChem CID 18970186) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 3-hydroxycyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxycyclopentane-1,1-dicarboxylate
PubChem CID18970186
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 3-hydroxycyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(O)C1
InChIInChI=1S/C11H18O5/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h8,12H,3-7H2,1-2H3
InChIKeyMLOZQIXOIZCXKB-UHFFFAOYSA-N
XLogP0.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
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 diethyl 3-hydroxycyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-hydroxycyclopentane-1,1-dicarboxylate (CID 18970186) is diethyl 3-hydroxycyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxycyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxycyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(O)C1.
What is the InChIKey of diethyl 3-hydroxycyclopentane-1,1-dicarboxylate?
The InChIKey is MLOZQIXOIZCXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h8,12H,3-7H2,1-2H3.
What are the key properties of diethyl 3-hydroxycyclopentane-1,1-dicarboxylate?
diethyl 3-hydroxycyclopentane-1,1-dicarboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxycyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 18970186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).