heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate

C21H24O14 — CID 150462657

IUPACheptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)OC)CC1(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H24O14/c1-29-12(22)9-10(13(23)30-2)20(16(26)33-5)8-19(9,15(25)32-4)11(14(24)31-3)21(20,17(27)34-6)18(28)35-7/h11H,8H2,1-7H3
InChIKeyHQCKWWADCFXKTJ-UHFFFAOYSA-N
MW500.41 g/mol
LogP-1.51
Rot. Bonds7

About heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate

heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate (PubChem CID 150462657) has the molecular formula C21H24O14 and a molecular weight of 500.41 g/mol. Its IUPAC name is heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate.

Molecular Properties

Compound Nameheptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate
PubChem CID150462657
Molecular FormulaC21H24O14
Molecular Weight500.41 g/mol
Exact Mass500.12
IUPAC Nameheptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)OC)CC1(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H24O14/c1-29-12(22)9-10(13(23)30-2)20(16(26)33-5)8-19(9,15(25)32-4)11(14(24)31-3)21(20,17(27)34-6)18(28)35-7/h11H,8H2,1-7H3
InChIKeyHQCKWWADCFXKTJ-UHFFFAOYSA-N
XLogP-1.51
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate?
The IUPAC name of heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate (CID 150462657) is heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate.
What is the SMILES notation for heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate?
The canonical SMILES for heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(=O)OC)CC1(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C(=O)OC.
What is the InChIKey of heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate?
The InChIKey is HQCKWWADCFXKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O14/c1-29-12(22)9-10(13(23)30-2)20(16(26)33-5)8-19(9,15(25)32-4)11(14(24)31-3)21(20,17(27)34-6)18(28)35-7/h11H,8H2,1-7H3.
What are the key properties of heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate?
heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate has a molecular weight of 500.41 g/mol, XLogP of -1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate is sourced from PubChem (CID 150462657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).