(2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate

C26H36O4 — CID 149034143

IUPAC(2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC(OC(=O)C4(C)CC4(C)C)C2C3)C2CC3CC4CC1C342
InChIInChI=1S/C26H36O4/c1-5-25(19-10-14-9-15-11-20(25)26(14,15)19)30-21(27)17-7-13-6-16(17)18(8-13)29-22(28)24(4)12-23(24,2)3/h13-20H,5-12H2,1-4H3
InChIKeyQGHOTVJPTIJRMO-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.75
Rot. Bonds5

About (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate

(2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 149034143) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID149034143
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC(OC(=O)C4(C)CC4(C)C)C2C3)C2CC3CC4CC1C342
InChIInChI=1S/C26H36O4/c1-5-25(19-10-14-9-15-11-20(25)26(14,15)19)30-21(27)17-7-13-6-16(17)18(8-13)29-22(28)24(4)12-23(24,2)3/h13-20H,5-12H2,1-4H3
InChIKeyQGHOTVJPTIJRMO-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate (CID 149034143) is (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC(OC(=O)C4(C)CC4(C)C)C2C3)C2CC3CC4CC1C342.
What is the InChIKey of (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QGHOTVJPTIJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-5-25(19-10-14-9-15-11-20(25)26(14,15)19)30-21(27)17-7-13-6-16(17)18(8-13)29-22(28)24(4)12-23(24,2)3/h13-20H,5-12H2,1-4H3.
What are the key properties of (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate?
(2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 412.57 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 149034143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).