(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate

C34H58O2 — CID 20681959

IUPAC(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC1(C)C(C)(C)C2(C)C(C)(C)C(C)(C)C1(C)C2(C)C)C3C
InChIInChI=1S/C34H58O2/c1-16-21-17-19(2)24-22-18-23(25(21)24)31(12,20(22)3)26(35)36-34(15)30(10,11)32(13)27(4,5)28(6,7)33(34,14)29(32,8)9/h19-25H,16-18H2,1-15H3
InChIKeyBWYMXRQYIQLPDT-UHFFFAOYSA-N
MW498.84 g/mol
LogP9.02
Rot. Bonds3

About (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate

(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 20681959) has the molecular formula C34H58O2 and a molecular weight of 498.84 g/mol. Its IUPAC name is (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID20681959
Molecular FormulaC34H58O2
Molecular Weight498.84 g/mol
Exact Mass498.44
IUPAC Name(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC1(C)C(C)(C)C2(C)C(C)(C)C(C)(C)C1(C)C2(C)C)C3C
InChIInChI=1S/C34H58O2/c1-16-21-17-19(2)24-22-18-23(25(21)24)31(12,20(22)3)26(35)36-34(15)30(10,11)32(13)27(4,5)28(6,7)33(34,14)29(32,8)9/h19-25H,16-18H2,1-15H3
InChIKeyBWYMXRQYIQLPDT-UHFFFAOYSA-N
XLogP9.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate (CID 20681959) is (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate is CCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC1(C)C(C)(C)C2(C)C(C)(C)C(C)(C)C1(C)C2(C)C)C3C.
What is the InChIKey of (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is BWYMXRQYIQLPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O2/c1-16-21-17-19(2)24-22-18-23(25(21)24)31(12,20(22)3)26(35)36-34(15)30(10,11)32(13)27(4,5)28(6,7)33(34,14)29(32,8)9/h19-25H,16-18H2,1-15H3.
What are the key properties of (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 498.84 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 5-ethyl-3,8,9-trimethyltricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 20681959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).