5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C21H32O4 — CID 23550696

IUPAC5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C21H32O4/c1-10-11(2)14-9-13(10)16(18(22)23)17(14)19(24)25-15-8-12-6-7-21(15,5)20(12,3)4/h10-17H,6-9H2,1-5H3,(H,22,23)
InChIKeyFDBDBPBGSZHHOA-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.98
Rot. Bonds3

About 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23550696) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID23550696
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C21H32O4/c1-10-11(2)14-9-13(10)16(18(22)23)17(14)19(24)25-15-8-12-6-7-21(15,5)20(12,3)4/h10-17H,6-9H2,1-5H3,(H,22,23)
InChIKeyFDBDBPBGSZHHOA-UHFFFAOYSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 23550696) is 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FDBDBPBGSZHHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-10-11(2)14-9-13(10)16(18(22)23)17(14)19(24)25-15-8-12-6-7-21(15,5)20(12,3)4/h10-17H,6-9H2,1-5H3,(H,22,23).
What are the key properties of 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 348.48 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23550696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).