2-methyl-3-(1-nitrosoethyl)-4-nonylphenol

C18H29NO2 — CID 91280854

IUPAC2-methyl-3-(1-nitrosoethyl)-4-nonylphenol
SMILESCCCCCCCCCc1ccc(O)c(C)c1C(C)N=O
InChIInChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-16-12-13-17(20)14(2)18(16)15(3)19-21/h12-13,15,20H,4-11H2,1-3H3
InChIKeyYQBQNEDVTGZJQG-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.82
Rot. Bonds10

About 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol

2-methyl-3-(1-nitrosoethyl)-4-nonylphenol (PubChem CID 91280854) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol.

Molecular Properties

Compound Name2-methyl-3-(1-nitrosoethyl)-4-nonylphenol
PubChem CID91280854
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-methyl-3-(1-nitrosoethyl)-4-nonylphenol
SMILESCCCCCCCCCc1ccc(O)c(C)c1C(C)N=O
InChIInChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-16-12-13-17(20)14(2)18(16)15(3)19-21/h12-13,15,20H,4-11H2,1-3H3
InChIKeyYQBQNEDVTGZJQG-UHFFFAOYSA-N
XLogP5.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-diheptyl-2-hexylphenol
CID 66866250
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
2,3-dimethyl-6-octylphenol
CID 141122420
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
2-hexyl-4-nitrosophenol
CID 139609706
4,5-didecylbenzene-1,2-diol
CID 15667809
2,3-dihexylbenzene-1,4-diol
CID 69329716

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol?
The IUPAC name of 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol (CID 91280854) is 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol.
What is the SMILES notation for 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol?
The canonical SMILES for 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol is CCCCCCCCCc1ccc(O)c(C)c1C(C)N=O.
What is the InChIKey of 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol?
The InChIKey is YQBQNEDVTGZJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-16-12-13-17(20)14(2)18(16)15(3)19-21/h12-13,15,20H,4-11H2,1-3H3.
What are the key properties of 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol?
2-methyl-3-(1-nitrosoethyl)-4-nonylphenol has a molecular weight of 291.44 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-nitrosoethyl)-4-nonylphenol is sourced from PubChem (CID 91280854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).