dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate

C24H40O4 — CID 12848461

IUPACdimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate
SMILESCOC(=O)C1CCCCCCCCCCC(C(=O)OC)C23CCC1(CC2)CC3
InChIInChI=1S/C24H40O4/c1-27-21(25)19-11-9-7-5-3-4-6-8-10-12-20(22(26)28-2)24-16-13-23(19,14-17-24)15-18-24/h19-20H,3-18H2,1-2H3
InChIKeyNFSDYPIRJBFCMT-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.82
Rot. Bonds2

About dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate

dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate (PubChem CID 12848461) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate
PubChem CID12848461
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namedimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate
SMILESCOC(=O)C1CCCCCCCCCCC(C(=O)OC)C23CCC1(CC2)CC3
InChIInChI=1S/C24H40O4/c1-27-21(25)19-11-9-7-5-3-4-6-8-10-12-20(22(26)28-2)24-16-13-23(19,14-17-24)15-18-24/h19-20H,3-18H2,1-2H3
InChIKeyNFSDYPIRJBFCMT-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate?
The IUPAC name of dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate (CID 12848461) is dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate.
What is the SMILES notation for dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate?
The canonical SMILES for dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate is COC(=O)C1CCCCCCCCCCC(C(=O)OC)C23CCC1(CC2)CC3.
What is the InChIKey of dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate?
The InChIKey is NFSDYPIRJBFCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-27-21(25)19-11-9-7-5-3-4-6-8-10-12-20(22(26)28-2)24-16-13-23(19,14-17-24)15-18-24/h19-20H,3-18H2,1-2H3.
What are the key properties of dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate?
dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate has a molecular weight of 392.58 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate is sourced from PubChem (CID 12848461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).