tetramethyl cyclopentane-1,1,2,2-tetracarboxylate

C13H18O8 — CID 879029

IUPACtetramethyl cyclopentane-1,1,2,2-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O8/c1-18-8(14)12(9(15)19-2)6-5-7-13(12,10(16)20-3)11(17)21-4/h5-7H2,1-4H3
InChIKeyYYFGPUVOBXDRJK-UHFFFAOYSA-N
MW302.28 g/mol
LogP-0.16
Rot. Bonds4

About tetramethyl cyclopentane-1,1,2,2-tetracarboxylate

tetramethyl cyclopentane-1,1,2,2-tetracarboxylate (PubChem CID 879029) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is tetramethyl cyclopentane-1,1,2,2-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl cyclopentane-1,1,2,2-tetracarboxylate
PubChem CID879029
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Nametetramethyl cyclopentane-1,1,2,2-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O8/c1-18-8(14)12(9(15)19-2)6-5-7-13(12,10(16)20-3)11(17)21-4/h5-7H2,1-4H3
InChIKeyYYFGPUVOBXDRJK-UHFFFAOYSA-N
XLogP-0.16
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl cyclopentane-1,1,2,2-tetracarboxylate?
The IUPAC name of tetramethyl cyclopentane-1,1,2,2-tetracarboxylate (CID 879029) is tetramethyl cyclopentane-1,1,2,2-tetracarboxylate.
What is the SMILES notation for tetramethyl cyclopentane-1,1,2,2-tetracarboxylate?
The canonical SMILES for tetramethyl cyclopentane-1,1,2,2-tetracarboxylate is COC(=O)C1(C(=O)OC)CCCC1(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl cyclopentane-1,1,2,2-tetracarboxylate?
The InChIKey is YYFGPUVOBXDRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8/c1-18-8(14)12(9(15)19-2)6-5-7-13(12,10(16)20-3)11(17)21-4/h5-7H2,1-4H3.
What are the key properties of tetramethyl cyclopentane-1,1,2,2-tetracarboxylate?
tetramethyl cyclopentane-1,1,2,2-tetracarboxylate has a molecular weight of 302.28 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl cyclopentane-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 879029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).