3-octacosylphenol

C34H62O — CID 101292719

IUPAC3-octacosylphenol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1
InChIInChI=1S/C34H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-30-28-31-34(35)32-33/h28,30-32,35H,2-27,29H2,1H3
InChIKeyGKZZHYZQAGCCJS-UHFFFAOYSA-N
MW486.87 g/mol
LogP12.10
Rot. Bonds27

About 3-octacosylphenol

3-octacosylphenol (PubChem CID 101292719) has the molecular formula C34H62O and a molecular weight of 486.87 g/mol. Its IUPAC name is 3-octacosylphenol.

Molecular Properties

Compound Name3-octacosylphenol
PubChem CID101292719
Molecular FormulaC34H62O
Molecular Weight486.87 g/mol
Exact Mass486.48
IUPAC Name3-octacosylphenol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1
InChIInChI=1S/C34H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-30-28-31-34(35)32-33/h28,30-32,35H,2-27,29H2,1H3
InChIKeyGKZZHYZQAGCCJS-UHFFFAOYSA-N
XLogP12.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.87
LogP ≤ 512.10
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

3-hentriacontylphenol
CID 101292722
3-[12-(3-hydroxyphenyl)dodecyl]phenol
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2-methyl-5-nonylphenol;3-nonylphenol
CID 19003711
1,3-di(tetradecyl)benzene
CID 91053224
benzene-1,3-diol;4-dodecylphenol
CID 159325714
benzene-1,3-diol;4-nonylphenol
CID 159380657
dodecylbenzene;phenol
CID 159734519
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
3-(4-hydroxybutyl)phenol
CID 19991537
3-nonadec-16-enylphenol
CID 85121272
azane;2-hydroxyethyl hydrogen sulfate;3-nonylphenol
CID 175430159
5-pentacosylbenzene-1,3-diol
CID 159617875

Frequently Asked Questions

What is the IUPAC name of 3-octacosylphenol?
The IUPAC name of 3-octacosylphenol (CID 101292719) is 3-octacosylphenol.
What is the SMILES notation for 3-octacosylphenol?
The canonical SMILES for 3-octacosylphenol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1.
What is the InChIKey of 3-octacosylphenol?
The InChIKey is GKZZHYZQAGCCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-30-28-31-34(35)32-33/h28,30-32,35H,2-27,29H2,1H3.
What are the key properties of 3-octacosylphenol?
3-octacosylphenol has a molecular weight of 486.87 g/mol, XLogP of 12.10, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octacosylphenol is sourced from PubChem (CID 101292719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).