2-(10-octyldocosan-11-yl)phenol

C36H66O — CID 66866246

IUPAC2-(10-octyldocosan-11-yl)phenol
SMILESCCCCCCCCCCCC(c1ccccc1O)C(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C36H66O/c1-4-7-10-13-16-17-19-22-25-30-34(35-31-26-27-32-36(35)37)33(28-23-20-15-12-9-6-3)29-24-21-18-14-11-8-5-2/h26-27,31-34,37H,4-25,28-30H2,1-3H3
InChIKeyHSWYPGMVVIOBAF-UHFFFAOYSA-N
MW514.92 g/mol
LogP12.90
Rot. Bonds27

About 2-(10-octyldocosan-11-yl)phenol

2-(10-octyldocosan-11-yl)phenol (PubChem CID 66866246) has the molecular formula C36H66O and a molecular weight of 514.92 g/mol. Its IUPAC name is 2-(10-octyldocosan-11-yl)phenol.

Molecular Properties

Compound Name2-(10-octyldocosan-11-yl)phenol
PubChem CID66866246
Molecular FormulaC36H66O
Molecular Weight514.92 g/mol
Exact Mass514.51
IUPAC Name2-(10-octyldocosan-11-yl)phenol
SMILESCCCCCCCCCCCC(c1ccccc1O)C(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C36H66O/c1-4-7-10-13-16-17-19-22-25-30-34(35-31-26-27-32-36(35)37)33(28-23-20-15-12-9-6-3)29-24-21-18-14-11-8-5-2/h26-27,31-34,37H,4-25,28-30H2,1-3H3
InChIKeyHSWYPGMVVIOBAF-UHFFFAOYSA-N
XLogP12.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.92
LogP ≤ 512.90
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-(9-heptylhenicosan-10-yl)phenol
CID 66867451
2-(6-propylpentadecan-7-yl)phenol
CID 66865581
2-(9-ethylnonadecan-10-yl)phenol
CID 66866219
2-(8-ethyloctadecan-9-yl)phenol
CID 66884057
2-(4-propyldecan-5-yl)phenol
CID 66866099
2-(4-propylnonan-5-yl)phenol
CID 66866241
2-(4-ethyldecan-5-yl)phenol
CID 66865491
2-(2-methyltetradecan-3-yl)phenol
CID 66867142
2-(4-methyldodecan-5-yl)phenol
CID 66867527
2-pentadecan-6-ylphenol
CID 66865451
2-dodecan-3-ylphenol
CID 12820018
2-tetradecan-3-ylphenol
CID 66866793

Frequently Asked Questions

What is the IUPAC name of 2-(10-octyldocosan-11-yl)phenol?
The IUPAC name of 2-(10-octyldocosan-11-yl)phenol (CID 66866246) is 2-(10-octyldocosan-11-yl)phenol.
What is the SMILES notation for 2-(10-octyldocosan-11-yl)phenol?
The canonical SMILES for 2-(10-octyldocosan-11-yl)phenol is CCCCCCCCCCCC(c1ccccc1O)C(CCCCCCCC)CCCCCCCCC.
What is the InChIKey of 2-(10-octyldocosan-11-yl)phenol?
The InChIKey is HSWYPGMVVIOBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O/c1-4-7-10-13-16-17-19-22-25-30-34(35-31-26-27-32-36(35)37)33(28-23-20-15-12-9-6-3)29-24-21-18-14-11-8-5-2/h26-27,31-34,37H,4-25,28-30H2,1-3H3.
What are the key properties of 2-(10-octyldocosan-11-yl)phenol?
2-(10-octyldocosan-11-yl)phenol has a molecular weight of 514.92 g/mol, XLogP of 12.90, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-octyldocosan-11-yl)phenol is sourced from PubChem (CID 66866246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).