tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane

C30H44O6 — CID 67771019

IUPACtris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane
SMILESCCC(C)(C)C.O=C(O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2
InChIInChI=1S/3C8H10O2.C6H14/c3*9-8(10)7-4-5-1-2-6(7)3-5;1-5-6(2,3)4/h3*4-6H,1-3H2,(H,9,10);5H2,1-4H3
InChIKeyWHXSICMLMNSEJW-UHFFFAOYSA-N
MW500.68 g/mol
LogP6.72
Rot. Bonds3

About tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane

tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane (PubChem CID 67771019) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane.

Molecular Properties

Compound Nametris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane
PubChem CID67771019
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Nametris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane
SMILESCCC(C)(C)C.O=C(O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2
InChIInChI=1S/3C8H10O2.C6H14/c3*9-8(10)7-4-5-1-2-6(7)3-5;1-5-6(2,3)4/h3*4-6H,1-3H2,(H,9,10);5H2,1-4H3
InChIKeyWHXSICMLMNSEJW-UHFFFAOYSA-N
XLogP6.72
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane?
The IUPAC name of tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane (CID 67771019) is tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane.
What is the SMILES notation for tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane?
The canonical SMILES for tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane is CCC(C)(C)C.O=C(O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2.
What is the InChIKey of tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane?
The InChIKey is WHXSICMLMNSEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H10O2.C6H14/c3*9-8(10)7-4-5-1-2-6(7)3-5;1-5-6(2,3)4/h3*4-6H,1-3H2,(H,9,10);5H2,1-4H3.
What are the key properties of tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane?
tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane has a molecular weight of 500.68 g/mol, XLogP of 6.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bicyclo[2.2.1]hept-2-ene-2-carboxylic acid);2,2-dimethylbutane is sourced from PubChem (CID 67771019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).