hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate

C17H24O12 — CID 4004305

IUPAChexamethyl pentane-1,1,3,3,5,5-hexacarboxylate
SMILESCOC(=O)C(CC(CC(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O12/c1-24-11(18)9(12(19)25-2)7-17(15(22)28-5,16(23)29-6)8-10(13(20)26-3)14(21)27-4/h9-10H,7-8H2,1-6H3
InChIKeyAGUZVZRAPDSWNY-UHFFFAOYSA-N
MW420.37 g/mol
LogP-0.98
Rot. Bonds10

About hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate

hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate (PubChem CID 4004305) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl pentane-1,1,3,3,5,5-hexacarboxylate
PubChem CID4004305
Molecular FormulaC17H24O12
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Namehexamethyl pentane-1,1,3,3,5,5-hexacarboxylate
SMILESCOC(=O)C(CC(CC(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O12/c1-24-11(18)9(12(19)25-2)7-17(15(22)28-5,16(23)29-6)8-10(13(20)26-3)14(21)27-4/h9-10H,7-8H2,1-6H3
InChIKeyAGUZVZRAPDSWNY-UHFFFAOYSA-N
XLogP-0.98
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 5-0.98
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 pentane-1,1,3,3,5,5-hexacarboxylate?
The IUPAC name of hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate (CID 4004305) is hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate.
What is the SMILES notation for hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate?
The canonical SMILES for hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate is COC(=O)C(CC(CC(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate?
The InChIKey is AGUZVZRAPDSWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O12/c1-24-11(18)9(12(19)25-2)7-17(15(22)28-5,16(23)29-6)8-10(13(20)26-3)14(21)27-4/h9-10H,7-8H2,1-6H3.
What are the key properties of hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate?
hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate has a molecular weight of 420.37 g/mol, XLogP of -0.98, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate is sourced from PubChem (CID 4004305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).