dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate

C25H36O8 — CID 74022489

IUPACdimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate
SMILESCCCCC1C2CCOC34OCC56CC(OCC)OC53C1C(C(=O)OC)(C6)C(C(=O)OC)C24
InChIInChI=1S/C25H36O8/c1-5-7-8-15-14-9-10-31-25-17(14)18(20(26)28-3)23(21(27)29-4)12-22(13-32-25)11-16(30-6-2)33-24(22,25)19(15)23/h14-19H,5-13H2,1-4H3
InChIKeyNGKOPKMGVIHIQO-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.68
Rot. Bonds7

About dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate

dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate (PubChem CID 74022489) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate
PubChem CID74022489
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Namedimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate
SMILESCCCCC1C2CCOC34OCC56CC(OCC)OC53C1C(C(=O)OC)(C6)C(C(=O)OC)C24
InChIInChI=1S/C25H36O8/c1-5-7-8-15-14-9-10-31-25-17(14)18(20(26)28-3)23(21(27)29-4)12-22(13-32-25)11-16(30-6-2)33-24(22,25)19(15)23/h14-19H,5-13H2,1-4H3
InChIKeyNGKOPKMGVIHIQO-UHFFFAOYSA-N
XLogP2.68
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate?
The IUPAC name of dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate (CID 74022489) is dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate.
What is the SMILES notation for dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate?
The canonical SMILES for dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate is CCCCC1C2CCOC34OCC56CC(OCC)OC53C1C(C(=O)OC)(C6)C(C(=O)OC)C24.
What is the InChIKey of dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate?
The InChIKey is NGKOPKMGVIHIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-5-7-8-15-14-9-10-31-25-17(14)18(20(26)28-3)23(21(27)29-4)12-22(13-32-25)11-16(30-6-2)33-24(22,25)19(15)23/h14-19H,5-13H2,1-4H3.
What are the key properties of dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate?
dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate has a molecular weight of 464.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate is sourced from PubChem (CID 74022489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).