12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid

C33H61N3O4 — CID 139578241

IUPAC12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cn(CCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C33H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-33(39)40-30-31-29-36(35-34-31)28-25-22-19-16-13-14-17-20-23-26-32(37)38/h29H,2-28,30H2,1H3,(H,37,38)
InChIKeyLPGMJOIFBMZPOV-UHFFFAOYSA-N
MW563.87 g/mol
LogP9.57
Rot. Bonds30

About 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid

12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid (PubChem CID 139578241) has the molecular formula C33H61N3O4 and a molecular weight of 563.87 g/mol. Its IUPAC name is 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid.

Molecular Properties

Compound Name12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid
PubChem CID139578241
Molecular FormulaC33H61N3O4
Molecular Weight563.87 g/mol
Exact Mass563.47
IUPAC Name12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cn(CCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C33H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-33(39)40-30-31-29-36(35-34-31)28-25-22-19-16-13-14-17-20-23-26-32(37)38/h29H,2-28,30H2,1H3,(H,37,38)
InChIKeyLPGMJOIFBMZPOV-UHFFFAOYSA-N
XLogP9.57
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 59.57
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 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid?
The IUPAC name of 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid (CID 139578241) is 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid.
What is the SMILES notation for 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid?
The canonical SMILES for 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCc1cn(CCCCCCCCCCCC(=O)O)nn1.
What is the InChIKey of 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid?
The InChIKey is LPGMJOIFBMZPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-33(39)40-30-31-29-36(35-34-31)28-25-22-19-16-13-14-17-20-23-26-32(37)38/h29H,2-28,30H2,1H3,(H,37,38).
What are the key properties of 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid?
12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid has a molecular weight of 563.87 g/mol, XLogP of 9.57, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid is sourced from PubChem (CID 139578241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).