2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C23H38O2 — CID 58841707

IUPAC2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C3(C)CC4CCCC(C4)C3)C(C2)C1C
InChIInChI=1S/C23H38O2/c1-14-15(2)19-10-18(14)11-20(19)21(24)25-22(3,4)23(5)12-16-7-6-8-17(9-16)13-23/h14-20H,6-13H2,1-5H3
InChIKeyITOZREVDMRIKHS-UHFFFAOYSA-N
MW346.56 g/mol
LogP5.84
Rot. Bonds3

About 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58841707) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58841707
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C3(C)CC4CCCC(C4)C3)C(C2)C1C
InChIInChI=1S/C23H38O2/c1-14-15(2)19-10-18(14)11-20(19)21(24)25-22(3,4)23(5)12-16-7-6-8-17(9-16)13-23/h14-20H,6-13H2,1-5H3
InChIKeyITOZREVDMRIKHS-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58841707) is 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C3(C)CC4CCCC(C4)C3)C(C2)C1C.
What is the InChIKey of 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ITOZREVDMRIKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-14-15(2)19-10-18(14)11-20(19)21(24)25-22(3,4)23(5)12-16-7-6-8-17(9-16)13-23/h14-20H,6-13H2,1-5H3.
What are the key properties of 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 346.56 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58841707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).