diethyl 2-hydroxycyclohexane-1,1-dicarboxylate

C12H20O5 — CID 23243221

IUPACdiethyl 2-hydroxycyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCCC1O
InChIInChI=1S/C12H20O5/c1-3-16-10(14)12(11(15)17-4-2)8-6-5-7-9(12)13/h9,13H,3-8H2,1-2H3
InChIKeyNOJSXNHPHJUTOA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.03
Rot. Bonds4

About diethyl 2-hydroxycyclohexane-1,1-dicarboxylate

diethyl 2-hydroxycyclohexane-1,1-dicarboxylate (PubChem CID 23243221) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl 2-hydroxycyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-hydroxycyclohexane-1,1-dicarboxylate
PubChem CID23243221
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namediethyl 2-hydroxycyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCCC1O
InChIInChI=1S/C12H20O5/c1-3-16-10(14)12(11(15)17-4-2)8-6-5-7-9(12)13/h9,13H,3-8H2,1-2H3
InChIKeyNOJSXNHPHJUTOA-UHFFFAOYSA-N
XLogP1.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.03
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 2-hydroxycyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-hydroxycyclohexane-1,1-dicarboxylate (CID 23243221) is diethyl 2-hydroxycyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-hydroxycyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-hydroxycyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCCC1O.
What is the InChIKey of diethyl 2-hydroxycyclohexane-1,1-dicarboxylate?
The InChIKey is NOJSXNHPHJUTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-16-10(14)12(11(15)17-4-2)8-6-5-7-9(12)13/h9,13H,3-8H2,1-2H3.
What are the key properties of diethyl 2-hydroxycyclohexane-1,1-dicarboxylate?
diethyl 2-hydroxycyclohexane-1,1-dicarboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxycyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 23243221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).