3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one

C38H71N3O2 — CID 166809450

IUPAC3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one
SMILESCCCCCCCC(CCCCCCC)n1nnc2c1CCCCCC2OCC(=O)C(CCCCCC)CCCCCC
InChIInChI=1S/C38H71N3O2/c1-5-9-13-17-22-28-34(29-23-18-14-10-6-2)41-35-30-24-19-25-31-37(38(35)39-40-41)43-32-36(42)33(26-20-15-11-7-3)27-21-16-12-8-4/h33-34,37H,5-32H2,1-4H3
InChIKeyKUEABGMZILZTMP-UHFFFAOYSA-N
MW602.01 g/mol
LogP11.84
Rot. Bonds27

About 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one

3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one (PubChem CID 166809450) has the molecular formula C38H71N3O2 and a molecular weight of 602.01 g/mol. Its IUPAC name is 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one.

Molecular Properties

Compound Name3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one
PubChem CID166809450
Molecular FormulaC38H71N3O2
Molecular Weight602.01 g/mol
Exact Mass601.55
IUPAC Name3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one
SMILESCCCCCCCC(CCCCCCC)n1nnc2c1CCCCCC2OCC(=O)C(CCCCCC)CCCCCC
InChIInChI=1S/C38H71N3O2/c1-5-9-13-17-22-28-34(29-23-18-14-10-6-2)41-35-30-24-19-25-31-37(38(35)39-40-41)43-32-36(42)33(26-20-15-11-7-3)27-21-16-12-8-4/h33-34,37H,5-32H2,1-4H3
InChIKeyKUEABGMZILZTMP-UHFFFAOYSA-N
XLogP11.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.01
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
CID 142474542
5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one
CID 164954370
1-cycloheptyloxy-3-ethylheptan-2-one
CID 134575358
(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate
CID 166809417
butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
CID 170738502
cyclopropyl 2-hexyldecanoate
CID 174570245
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one?
The IUPAC name of 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one (CID 166809450) is 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one.
What is the SMILES notation for 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one?
The canonical SMILES for 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one is CCCCCCCC(CCCCCCC)n1nnc2c1CCCCCC2OCC(=O)C(CCCCCC)CCCCCC.
What is the InChIKey of 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one?
The InChIKey is KUEABGMZILZTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71N3O2/c1-5-9-13-17-22-28-34(29-23-18-14-10-6-2)41-35-30-24-19-25-31-37(38(35)39-40-41)43-32-36(42)33(26-20-15-11-7-3)27-21-16-12-8-4/h33-34,37H,5-32H2,1-4H3.
What are the key properties of 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one?
3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one has a molecular weight of 602.01 g/mol, XLogP of 11.84, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one is sourced from PubChem (CID 166809450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).