butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate

C18H25N3O3 — CID 3789105

IUPACbutyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate
SMILESCCCCOC(=O)CCC(C=COCC)n1nnc2ccccc21
InChIInChI=1S/C18H25N3O3/c1-3-5-13-24-18(22)11-10-15(12-14-23-4-2)21-17-9-7-6-8-16(17)19-20-21/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3
InChIKeyCWQSEUACYXXQRD-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.65
Rot. Bonds10

About butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate

butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate (PubChem CID 3789105) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate.

Molecular Properties

Compound Namebutyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate
PubChem CID3789105
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namebutyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate
SMILESCCCCOC(=O)CCC(C=COCC)n1nnc2ccccc21
InChIInChI=1S/C18H25N3O3/c1-3-5-13-24-18(22)11-10-15(12-14-23-4-2)21-17-9-7-6-8-16(17)19-20-21/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3
InChIKeyCWQSEUACYXXQRD-UHFFFAOYSA-N
XLogP3.65
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate?
The IUPAC name of butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate (CID 3789105) is butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate.
What is the SMILES notation for butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate?
The canonical SMILES for butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate is CCCCOC(=O)CCC(C=COCC)n1nnc2ccccc21.
What is the InChIKey of butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate?
The InChIKey is CWQSEUACYXXQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-5-13-24-18(22)11-10-15(12-14-23-4-2)21-17-9-7-6-8-16(17)19-20-21/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3.
What are the key properties of butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate?
butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate has a molecular weight of 331.42 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate is sourced from PubChem (CID 3789105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).