(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C20H32O2 — CID 19102337

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C)C2CCC(C2)C1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H32O2/c1-18(2)13-7-6-12(10-13)16(18)17(21)22-15-11-14-8-9-20(15,5)19(14,3)4/h12-16H,6-11H2,1-5H3
InChIKeyTVKSJHCLAVGDFG-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.82
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 19102337) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID19102337
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C)C2CCC(C2)C1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H32O2/c1-18(2)13-7-6-12(10-13)16(18)17(21)22-15-11-14-8-9-20(15,5)19(14,3)4/h12-16H,6-11H2,1-5H3
InChIKeyTVKSJHCLAVGDFG-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 19102337) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1(C)C2CCC(C2)C1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is TVKSJHCLAVGDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-18(2)13-7-6-12(10-13)16(18)17(21)22-15-11-14-8-9-20(15,5)19(14,3)4/h12-16H,6-11H2,1-5H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 304.47 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 19102337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).