(4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

C26H40O2 — CID 163980235

IUPAC(4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)C1C2CC(CC2C(=O)OC2(C)C3CC4CC5CC2C53C4)C1C(C)(C)C
InChIInChI=1S/C26H40O2/c1-13(2)21-17-9-15(22(21)24(3,4)5)10-18(17)23(27)28-25(6)19-8-14-7-16-11-20(25)26(16,19)12-14/h13-22H,7-12H2,1-6H3
InChIKeySXSPYYDAMDVHIB-UHFFFAOYSA-N
MW384.60 g/mol
LogP5.94
Rot. Bonds3

About (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

(4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 163980235) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID163980235
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)C1C2CC(CC2C(=O)OC2(C)C3CC4CC5CC2C53C4)C1C(C)(C)C
InChIInChI=1S/C26H40O2/c1-13(2)21-17-9-15(22(21)24(3,4)5)10-18(17)23(27)28-25(6)19-8-14-7-16-11-20(25)26(16,19)12-14/h13-22H,7-12H2,1-6H3
InChIKeySXSPYYDAMDVHIB-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (CID 163980235) is (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is CC(C)C1C2CC(CC2C(=O)OC2(C)C3CC4CC5CC2C53C4)C1C(C)(C)C.
What is the InChIKey of (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SXSPYYDAMDVHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-13(2)21-17-9-15(22(21)24(3,4)5)10-18(17)23(27)28-25(6)19-8-14-7-16-11-20(25)26(16,19)12-14/h13-22H,7-12H2,1-6H3.
What are the key properties of (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
(4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 384.60 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 163980235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).