(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one

C22H33N3O2 — CID 10571281

IUPAC(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one
SMILESCCC/C=C/C(OCC)(C(=O)CCCCCCC)n1nnc2ccccc21
InChIInChI=1S/C22H33N3O2/c1-4-7-9-10-11-17-21(26)22(27-6-3,18-14-8-5-2)25-20-16-13-12-15-19(20)23-24-25/h12-16,18H,4-11,17H2,1-3H3/b18-14+
InChIKeyINVGLSSEDSDHOV-NBVRZTHBSA-N
MW371.53 g/mol
LogP5.41
Rot. Bonds13

About (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one

(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one (PubChem CID 10571281) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one.

Molecular Properties

Compound Name(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one
PubChem CID10571281
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one
SMILESCCC/C=C/C(OCC)(C(=O)CCCCCCC)n1nnc2ccccc21
InChIInChI=1S/C22H33N3O2/c1-4-7-9-10-11-17-21(26)22(27-6-3,18-14-8-5-2)25-20-16-13-12-15-19(20)23-24-25/h12-16,18H,4-11,17H2,1-3H3/b18-14+
InChIKeyINVGLSSEDSDHOV-NBVRZTHBSA-N
XLogP5.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3767710
1-(4-ethoxy-1-phenylnon-5-en-4-yl)benzotriazole
CID 3849071
1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole
CID 3772019
1-(8-ethenylpentadecan-8-yl)benzotriazole
CID 5197931
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
acetic acid;1-octylbenzotriazole
CID 175150004
[1-(benzotriazol-1-yl)-1-phenoxybut-3-enyl]-decyl-dimethylsilane
CID 134997894
1-tridecylbenzotriazole
CID 21059042
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
N,N-bis(2-hydroxyethyl)dodecanamide;1-hydroxybenzotriazole
CID 67598718
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137

Frequently Asked Questions

What is the IUPAC name of (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one?
The IUPAC name of (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one (CID 10571281) is (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one.
What is the SMILES notation for (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one?
The canonical SMILES for (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one is CCC/C=C/C(OCC)(C(=O)CCCCCCC)n1nnc2ccccc21.
What is the InChIKey of (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one?
The InChIKey is INVGLSSEDSDHOV-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-4-7-9-10-11-17-21(26)22(27-6-3,18-14-8-5-2)25-20-16-13-12-15-19(20)23-24-25/h12-16,18H,4-11,17H2,1-3H3/b18-14+.
What are the key properties of (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one?
(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one has a molecular weight of 371.53 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one is sourced from PubChem (CID 10571281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).