heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate

C21H22O14 — CID 102477781

IUPACheptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H22O14/c1-29-15(22)8-9(16(23)30-2)11(18(25)32-4)13(20(27)34-6)14(21(28)35-7)12(19(26)33-5)10(8)17(24)31-3/h8H,1-7H3
InChIKeyNVTIXILFJSFYFC-UHFFFAOYSA-N
MW498.39 g/mol
LogP-1.28
Rot. Bonds7

About heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate

heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate (PubChem CID 102477781) has the molecular formula C21H22O14 and a molecular weight of 498.39 g/mol. Its IUPAC name is heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate.

Molecular Properties

Compound Nameheptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate
PubChem CID102477781
Molecular FormulaC21H22O14
Molecular Weight498.39 g/mol
Exact Mass498.10
IUPAC Nameheptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H22O14/c1-29-15(22)8-9(16(23)30-2)11(18(25)32-4)13(20(27)34-6)14(21(28)35-7)12(19(26)33-5)10(8)17(24)31-3/h8H,1-7H3
InChIKeyNVTIXILFJSFYFC-UHFFFAOYSA-N
XLogP-1.28
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.39
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate?
The IUPAC name of heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate (CID 102477781) is heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate.
What is the SMILES notation for heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate?
The canonical SMILES for heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate?
The InChIKey is NVTIXILFJSFYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O14/c1-29-15(22)8-9(16(23)30-2)11(18(25)32-4)13(20(27)34-6)14(21(28)35-7)12(19(26)33-5)10(8)17(24)31-3/h8H,1-7H3.
What are the key properties of heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate?
heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate has a molecular weight of 498.39 g/mol, XLogP of -1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptamethyl cyclohepta-1,3,5-triene-1,2,3,4,5,6,7-heptacarboxylate is sourced from PubChem (CID 102477781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).