3-hexan-3-yl-2-nonylphenol

C21H36O — CID 174697937

IUPAC3-hexan-3-yl-2-nonylphenol
SMILESCCCCCCCCCc1c(O)cccc1C(CC)CCC
InChIInChI=1S/C21H36O/c1-4-7-8-9-10-11-12-15-20-19(16-13-17-21(20)22)18(6-3)14-5-2/h13,16-18,22H,4-12,14-15H2,1-3H3
InChIKeyYVIHWLCWIMBJFR-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.98
Rot. Bonds12

About 3-hexan-3-yl-2-nonylphenol

3-hexan-3-yl-2-nonylphenol (PubChem CID 174697937) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 3-hexan-3-yl-2-nonylphenol.

Molecular Properties

Compound Name3-hexan-3-yl-2-nonylphenol
PubChem CID174697937
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name3-hexan-3-yl-2-nonylphenol
SMILESCCCCCCCCCc1c(O)cccc1C(CC)CCC
InChIInChI=1S/C21H36O/c1-4-7-8-9-10-11-12-15-20-19(16-13-17-21(20)22)18(6-3)14-5-2/h13,16-18,22H,4-12,14-15H2,1-3H3
InChIKeyYVIHWLCWIMBJFR-UHFFFAOYSA-N
XLogP6.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-3-hexan-3-ylphenol
CID 174709915
2-dodecyl-3-nonan-3-ylphenol
CID 174777287
2-pentylbenzene-1,3-diol
CID 15007741
2-dodecan-3-ylphenol
CID 12820018
2-tetradecan-3-ylphenol
CID 66866793
2-hexyl-3-methylphenol
CID 28322
2,3-dihexylbenzene-1,4-diol
CID 69329716
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
2,3-di(nonadecyl)phenol
CID 151687635
2-(2-nonan-3-ylphenyl)phenol
CID 66866452
3-ethyl-2-octylphenol
CID 66867297
3-amino-2-decylphenol
CID 70595254

Frequently Asked Questions

What is the IUPAC name of 3-hexan-3-yl-2-nonylphenol?
The IUPAC name of 3-hexan-3-yl-2-nonylphenol (CID 174697937) is 3-hexan-3-yl-2-nonylphenol.
What is the SMILES notation for 3-hexan-3-yl-2-nonylphenol?
The canonical SMILES for 3-hexan-3-yl-2-nonylphenol is CCCCCCCCCc1c(O)cccc1C(CC)CCC.
What is the InChIKey of 3-hexan-3-yl-2-nonylphenol?
The InChIKey is YVIHWLCWIMBJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-4-7-8-9-10-11-12-15-20-19(16-13-17-21(20)22)18(6-3)14-5-2/h13,16-18,22H,4-12,14-15H2,1-3H3.
What are the key properties of 3-hexan-3-yl-2-nonylphenol?
3-hexan-3-yl-2-nonylphenol has a molecular weight of 304.52 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yl-2-nonylphenol is sourced from PubChem (CID 174697937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).