hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate

C18H24O12 — CID 613618

IUPAChexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C18H24O12/c1-25-13(19)7-8(14(20)26-2)10(16(22)28-4)12(18(24)30-6)11(17(23)29-5)9(7)15(21)27-3/h7-12H,1-6H3
InChIKeySMQNRPXTRPQGCL-UHFFFAOYSA-N
MW432.38 g/mol
LogP-1.26
Rot. Bonds6

About hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate

hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate (PubChem CID 613618) has the molecular formula C18H24O12 and a molecular weight of 432.38 g/mol. Its IUPAC name is hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate
PubChem CID613618
Molecular FormulaC18H24O12
Molecular Weight432.38 g/mol
Exact Mass432.13
IUPAC Namehexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C18H24O12/c1-25-13(19)7-8(14(20)26-2)10(16(22)28-4)12(18(24)30-6)11(17(23)29-5)9(7)15(21)27-3/h7-12H,1-6H3
InChIKeySMQNRPXTRPQGCL-UHFFFAOYSA-N
XLogP-1.26
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate?
The IUPAC name of hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate (CID 613618) is hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate.
What is the SMILES notation for hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate?
The canonical SMILES for hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate is COC(=O)C1C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate?
The InChIKey is SMQNRPXTRPQGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O12/c1-25-13(19)7-8(14(20)26-2)10(16(22)28-4)12(18(24)30-6)11(17(23)29-5)9(7)15(21)27-3/h7-12H,1-6H3.
What are the key properties of hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate?
hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate has a molecular weight of 432.38 g/mol, XLogP of -1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl cyclohexane-1,2,3,4,5,6-hexacarboxylate is sourced from PubChem (CID 613618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).