2-(11-ethylhenicosan-11-yl)phenol

C29H52O — CID 87183827

IUPAC2-(11-ethylhenicosan-11-yl)phenol
SMILESCCCCCCCCCCC(CC)(CCCCCCCCCC)c1ccccc1O
InChIInChI=1S/C29H52O/c1-4-7-9-11-13-15-17-21-25-29(6-3,27-23-19-20-24-28(27)30)26-22-18-16-14-12-10-8-5-2/h19-20,23-24,30H,4-18,21-22,25-26H2,1-3H3
InChIKeyHICPTOQRBVIEFK-UHFFFAOYSA-N
MW416.73 g/mol
LogP10.10
Rot. Bonds20

About 2-(11-ethylhenicosan-11-yl)phenol

2-(11-ethylhenicosan-11-yl)phenol (PubChem CID 87183827) has the molecular formula C29H52O and a molecular weight of 416.73 g/mol. Its IUPAC name is 2-(11-ethylhenicosan-11-yl)phenol.

Molecular Properties

Compound Name2-(11-ethylhenicosan-11-yl)phenol
PubChem CID87183827
Molecular FormulaC29H52O
Molecular Weight416.73 g/mol
Exact Mass416.40
IUPAC Name2-(11-ethylhenicosan-11-yl)phenol
SMILESCCCCCCCCCCC(CC)(CCCCCCCCCC)c1ccccc1O
InChIInChI=1S/C29H52O/c1-4-7-9-11-13-15-17-21-25-29(6-3,27-23-19-20-24-28(27)30)26-22-18-16-14-12-10-8-5-2/h19-20,23-24,30H,4-18,21-22,25-26H2,1-3H3
InChIKeyHICPTOQRBVIEFK-UHFFFAOYSA-N
XLogP10.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 510.10
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

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CID 87184015
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2-[2-(2-hydroxyphenyl)octan-2-yl]phenol
CID 22402788
2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-butyl-2-(2-hydroxyphenyl)heptanoic acid
CID 87233562
2-(1,1-diphenoxynonyl)phenol
CID 66866946
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
1-methyl-2-(4-propylnonan-4-yl)benzene
CID 173020959
1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
3-(chloromethyl)undecan-3-ylbenzene
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5-butylhexadecan-5-ylbenzene
CID 173084700

Frequently Asked Questions

What is the IUPAC name of 2-(11-ethylhenicosan-11-yl)phenol?
The IUPAC name of 2-(11-ethylhenicosan-11-yl)phenol (CID 87183827) is 2-(11-ethylhenicosan-11-yl)phenol.
What is the SMILES notation for 2-(11-ethylhenicosan-11-yl)phenol?
The canonical SMILES for 2-(11-ethylhenicosan-11-yl)phenol is CCCCCCCCCCC(CC)(CCCCCCCCCC)c1ccccc1O.
What is the InChIKey of 2-(11-ethylhenicosan-11-yl)phenol?
The InChIKey is HICPTOQRBVIEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O/c1-4-7-9-11-13-15-17-21-25-29(6-3,27-23-19-20-24-28(27)30)26-22-18-16-14-12-10-8-5-2/h19-20,23-24,30H,4-18,21-22,25-26H2,1-3H3.
What are the key properties of 2-(11-ethylhenicosan-11-yl)phenol?
2-(11-ethylhenicosan-11-yl)phenol has a molecular weight of 416.73 g/mol, XLogP of 10.10, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-ethylhenicosan-11-yl)phenol is sourced from PubChem (CID 87183827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).