18-(benzotriazol-1-yl)octadecanoic acid

C24H39N3O2 — CID 19873915

IUPAC18-(benzotriazol-1-yl)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCn1nnc2ccccc21
InChIInChI=1S/C24H39N3O2/c28-24(29)20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-21-27-23-19-16-15-18-22(23)25-26-27/h15-16,18-19H,1-14,17,20-21H2,(H,28,29)
InChIKeyYWUZVLTVCJKXIN-UHFFFAOYSA-N
MW401.60 g/mol
LogP6.76
Rot. Bonds18

About 18-(benzotriazol-1-yl)octadecanoic acid

18-(benzotriazol-1-yl)octadecanoic acid (PubChem CID 19873915) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 18-(benzotriazol-1-yl)octadecanoic acid.

Molecular Properties

Compound Name18-(benzotriazol-1-yl)octadecanoic acid
PubChem CID19873915
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Name18-(benzotriazol-1-yl)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCn1nnc2ccccc21
InChIInChI=1S/C24H39N3O2/c28-24(29)20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-21-27-23-19-16-15-18-22(23)25-26-27/h15-16,18-19H,1-14,17,20-21H2,(H,28,29)
InChIKeyYWUZVLTVCJKXIN-UHFFFAOYSA-N
XLogP6.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
acetic acid;1-octylbenzotriazole
CID 175150004
1-tridecylbenzotriazole
CID 21059042
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
silver 1-octylbenzotriazole
CID 19818350
10-(benzotriazol-1-ylamino)decanoic acid
CID 155568237
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-(3-chloropropyl)benzotriazole
CID 5243938
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231

Frequently Asked Questions

What is the IUPAC name of 18-(benzotriazol-1-yl)octadecanoic acid?
The IUPAC name of 18-(benzotriazol-1-yl)octadecanoic acid (CID 19873915) is 18-(benzotriazol-1-yl)octadecanoic acid.
What is the SMILES notation for 18-(benzotriazol-1-yl)octadecanoic acid?
The canonical SMILES for 18-(benzotriazol-1-yl)octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCn1nnc2ccccc21.
What is the InChIKey of 18-(benzotriazol-1-yl)octadecanoic acid?
The InChIKey is YWUZVLTVCJKXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c28-24(29)20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-21-27-23-19-16-15-18-22(23)25-26-27/h15-16,18-19H,1-14,17,20-21H2,(H,28,29).
What are the key properties of 18-(benzotriazol-1-yl)octadecanoic acid?
18-(benzotriazol-1-yl)octadecanoic acid has a molecular weight of 401.60 g/mol, XLogP of 6.76, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(benzotriazol-1-yl)octadecanoic acid is sourced from PubChem (CID 19873915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).