bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate

C13H22O6 — CID 154684439

IUPACbis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C)C(C(=O)OCCO)CCC1C(=O)OCCO
InChIInChI=1S/C13H22O6/c1-13(2)9(11(16)18-7-5-14)3-4-10(13)12(17)19-8-6-15/h9-10,14-15H,3-8H2,1-2H3
InChIKeyFNGGCGHHHXDDLY-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.11
Rot. Bonds6

About bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate

bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate (PubChem CID 154684439) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate
PubChem CID154684439
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namebis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C)C(C(=O)OCCO)CCC1C(=O)OCCO
InChIInChI=1S/C13H22O6/c1-13(2)9(11(16)18-7-5-14)3-4-10(13)12(17)19-8-6-15/h9-10,14-15H,3-8H2,1-2H3
InChIKeyFNGGCGHHHXDDLY-UHFFFAOYSA-N
XLogP0.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate (CID 154684439) is bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate is CC1(C)C(C(=O)OCCO)CCC1C(=O)OCCO.
What is the InChIKey of bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is FNGGCGHHHXDDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-13(2)9(11(16)18-7-5-14)3-4-10(13)12(17)19-8-6-15/h9-10,14-15H,3-8H2,1-2H3.
What are the key properties of bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate?
bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 274.31 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl) 2,2-dimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 154684439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).