hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate

C17H22O12 — CID 2884525

IUPAChexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C17H22O12/c1-24-9(18)15(10(19)25-2)7-16(11(20)26-3,12(21)27-4)17(8-15,13(22)28-5)14(23)29-6/h7-8H2,1-6H3
InChIKeyVREUXNCFEHNPEB-UHFFFAOYSA-N
MW418.35 g/mol
LogP-1.22
Rot. Bonds6

About hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate

hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate (PubChem CID 2884525) has the molecular formula C17H22O12 and a molecular weight of 418.35 g/mol. Its IUPAC name is hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate
PubChem CID2884525
Molecular FormulaC17H22O12
Molecular Weight418.35 g/mol
Exact Mass418.11
IUPAC Namehexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C17H22O12/c1-24-9(18)15(10(19)25-2)7-16(11(20)26-3,12(21)27-4)17(8-15,13(22)28-5)14(23)29-6/h7-8H2,1-6H3
InChIKeyVREUXNCFEHNPEB-UHFFFAOYSA-N
XLogP-1.22
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate?
The IUPAC name of hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate (CID 2884525) is hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate.
What is the SMILES notation for hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate?
The canonical SMILES for hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate is COC(=O)C1(C(=O)OC)CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate?
The InChIKey is VREUXNCFEHNPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O12/c1-24-9(18)15(10(19)25-2)7-16(11(20)26-3,12(21)27-4)17(8-15,13(22)28-5)14(23)29-6/h7-8H2,1-6H3.
What are the key properties of hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate?
hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate has a molecular weight of 418.35 g/mol, XLogP of -1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate is sourced from PubChem (CID 2884525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).