acetic acid;1-octylbenzotriazole

C16H25N3O2 — CID 175150004

IUPACacetic acid;1-octylbenzotriazole
SMILESCC(=O)O.CCCCCCCCn1nnc2ccccc21
InChIInChI=1S/C14H21N3.C2H4O2/c1-2-3-4-5-6-9-12-17-14-11-8-7-10-13(14)15-16-17;1-2(3)4/h7-8,10-11H,2-6,9,12H2,1H3;1H3,(H,3,4)
InChIKeyACSIOHKFOUEJKC-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.88
Rot. Bonds7

About acetic acid;1-octylbenzotriazole

acetic acid;1-octylbenzotriazole (PubChem CID 175150004) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is acetic acid;1-octylbenzotriazole.

Molecular Properties

Compound Nameacetic acid;1-octylbenzotriazole
PubChem CID175150004
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nameacetic acid;1-octylbenzotriazole
SMILESCC(=O)O.CCCCCCCCn1nnc2ccccc21
InChIInChI=1S/C14H21N3.C2H4O2/c1-2-3-4-5-6-9-12-17-14-11-8-7-10-13(14)15-16-17;1-2(3)4/h7-8,10-11H,2-6,9,12H2,1H3;1H3,(H,3,4)
InChIKeyACSIOHKFOUEJKC-UHFFFAOYSA-N
XLogP3.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.88
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-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
N-(benzotriazol-1-ylmethyl)undecan-1-amine
CID 87833525
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-(3-chloropropyl)benzotriazole
CID 5243938
2,7-bis(benzotriazol-1-yl)-1,1-diphenylheptan-1-ol
CID 3732054
4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
CID 77005771

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-octylbenzotriazole?
The IUPAC name of acetic acid;1-octylbenzotriazole (CID 175150004) is acetic acid;1-octylbenzotriazole.
What is the SMILES notation for acetic acid;1-octylbenzotriazole?
The canonical SMILES for acetic acid;1-octylbenzotriazole is CC(=O)O.CCCCCCCCn1nnc2ccccc21.
What is the InChIKey of acetic acid;1-octylbenzotriazole?
The InChIKey is ACSIOHKFOUEJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.C2H4O2/c1-2-3-4-5-6-9-12-17-14-11-8-7-10-13(14)15-16-17;1-2(3)4/h7-8,10-11H,2-6,9,12H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-octylbenzotriazole?
acetic acid;1-octylbenzotriazole has a molecular weight of 291.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-octylbenzotriazole is sourced from PubChem (CID 175150004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).