4-nonadecan-5-ylbenzene-1,3-diol

C25H44O2 — CID 171063201

IUPAC4-nonadecan-5-ylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCC(CCCC)c1ccc(O)cc1O
InChIInChI=1S/C25H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(17-6-4-2)24-20-19-23(26)21-25(24)27/h19-22,26-27H,3-18H2,1-2H3
InChIKeyKAEUEFBZLGCMHY-UHFFFAOYSA-N
MW376.63 g/mol
LogP8.46
Rot. Bonds17

About 4-nonadecan-5-ylbenzene-1,3-diol

4-nonadecan-5-ylbenzene-1,3-diol (PubChem CID 171063201) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 4-nonadecan-5-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-nonadecan-5-ylbenzene-1,3-diol
PubChem CID171063201
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name4-nonadecan-5-ylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCC(CCCC)c1ccc(O)cc1O
InChIInChI=1S/C25H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(17-6-4-2)24-20-19-23(26)21-25(24)27/h19-22,26-27H,3-18H2,1-2H3
InChIKeyKAEUEFBZLGCMHY-UHFFFAOYSA-N
XLogP8.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
CID 154127872
4-hexan-2-ylbenzene-1,3-diol
CID 66695243
2-pentadecan-6-ylphenol
CID 66865451
2-octadecan-3-ylbenzene-1,4-diol
CID 101149425
formaldehyde;2-tridecan-5-ylphenol
CID 130205554
2-chloro-5-tetradecan-5-ylbenzene-1,4-diol
CID 132521617
2-hexadecan-6-yl-4-hydroxybenzoic acid
CID 66602786
4-(2,6-dimethylheptan-4-yl)benzene-1,3-diol
CID 25177607
4-hexadecan-7-ylphenol
CID 71320883
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
2-undecan-5-ylbenzene-1,3-diol
CID 67418377

Frequently Asked Questions

What is the IUPAC name of 4-nonadecan-5-ylbenzene-1,3-diol?
The IUPAC name of 4-nonadecan-5-ylbenzene-1,3-diol (CID 171063201) is 4-nonadecan-5-ylbenzene-1,3-diol.
What is the SMILES notation for 4-nonadecan-5-ylbenzene-1,3-diol?
The canonical SMILES for 4-nonadecan-5-ylbenzene-1,3-diol is CCCCCCCCCCCCCCC(CCCC)c1ccc(O)cc1O.
What is the InChIKey of 4-nonadecan-5-ylbenzene-1,3-diol?
The InChIKey is KAEUEFBZLGCMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(17-6-4-2)24-20-19-23(26)21-25(24)27/h19-22,26-27H,3-18H2,1-2H3.
What are the key properties of 4-nonadecan-5-ylbenzene-1,3-diol?
4-nonadecan-5-ylbenzene-1,3-diol has a molecular weight of 376.63 g/mol, XLogP of 8.46, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonadecan-5-ylbenzene-1,3-diol is sourced from PubChem (CID 171063201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).