4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C20H35NO6 — CID 4528272

IUPAC4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCCCCCCCNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C20H35NO6/c1-6-7-8-9-10-11-12-21-17(22)15-13-14(25-19(2,3)24-13)16-18(23-15)27-20(4,5)26-16/h13-16,18H,6-12H2,1-5H3,(H,21,22)
InChIKeyJEVKXMSVCSDQAB-UHFFFAOYSA-N
MW385.50 g/mol
LogP2.86
Rot. Bonds8

About 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 4528272) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID4528272
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Name4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCCCCCCCNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C20H35NO6/c1-6-7-8-9-10-11-12-21-17(22)15-13-14(25-19(2,3)24-13)16-18(23-15)27-20(4,5)26-16/h13-16,18H,6-12H2,1-5H3,(H,21,22)
InChIKeyJEVKXMSVCSDQAB-UHFFFAOYSA-N
XLogP2.86
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 4528272) is 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CCCCCCCCNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12.
What is the InChIKey of 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is JEVKXMSVCSDQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO6/c1-6-7-8-9-10-11-12-21-17(22)15-13-14(25-19(2,3)24-13)16-18(23-15)27-20(4,5)26-16/h13-16,18H,6-12H2,1-5H3,(H,21,22).
What are the key properties of 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 385.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11,11-tetramethyl-N-octyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 4528272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).