2-(hydroxymethyl)-3-icosylphenol

C27H48O2 — CID 54519550

IUPAC2-(hydroxymethyl)-3-icosylphenol
SMILESCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1CO
InChIInChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23-27(29)26(25)24-28/h20,22-23,28-29H,2-19,21,24H2,1H3
InChIKeyYOUOFWOKXNIIIN-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.47
Rot. Bonds20

About 2-(hydroxymethyl)-3-icosylphenol

2-(hydroxymethyl)-3-icosylphenol (PubChem CID 54519550) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-icosylphenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-icosylphenol
PubChem CID54519550
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name2-(hydroxymethyl)-3-icosylphenol
SMILESCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1CO
InChIInChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23-27(29)26(25)24-28/h20,22-23,28-29H,2-19,21,24H2,1H3
InChIKeyYOUOFWOKXNIIIN-UHFFFAOYSA-N
XLogP8.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.47
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

2,3-di(nonadecyl)phenol
CID 151687635
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
3-dodecyl-2-nonylphenol;phosphorous acid
CID 71149565
2-dodecyl-3-(10-sulfanyldecyl)phenol
CID 151416798
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
3-ethyl-2-octylphenol
CID 66867297
2-dodecylphenol
CID 160834917
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,3-dioctyl-2-propylbenzene
CID 90707443

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-icosylphenol?
The IUPAC name of 2-(hydroxymethyl)-3-icosylphenol (CID 54519550) is 2-(hydroxymethyl)-3-icosylphenol.
What is the SMILES notation for 2-(hydroxymethyl)-3-icosylphenol?
The canonical SMILES for 2-(hydroxymethyl)-3-icosylphenol is CCCCCCCCCCCCCCCCCCCCc1cccc(O)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-icosylphenol?
The InChIKey is YOUOFWOKXNIIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23-27(29)26(25)24-28/h20,22-23,28-29H,2-19,21,24H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-icosylphenol?
2-(hydroxymethyl)-3-icosylphenol has a molecular weight of 404.68 g/mol, XLogP of 8.47, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-icosylphenol is sourced from PubChem (CID 54519550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).