2-decyl-3-hexan-3-ylphenol

C22H38O — CID 174709915

IUPAC2-decyl-3-hexan-3-ylphenol
SMILESCCCCCCCCCCc1c(O)cccc1C(CC)CCC
InChIInChI=1S/C22H38O/c1-4-7-8-9-10-11-12-13-16-21-20(17-14-18-22(21)23)19(6-3)15-5-2/h14,17-19,23H,4-13,15-16H2,1-3H3
InChIKeyONAMJBZABDDBRZ-UHFFFAOYSA-N
MW318.55 g/mol
LogP7.37
Rot. Bonds13

About 2-decyl-3-hexan-3-ylphenol

2-decyl-3-hexan-3-ylphenol (PubChem CID 174709915) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 2-decyl-3-hexan-3-ylphenol.

Molecular Properties

Compound Name2-decyl-3-hexan-3-ylphenol
PubChem CID174709915
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name2-decyl-3-hexan-3-ylphenol
SMILESCCCCCCCCCCc1c(O)cccc1C(CC)CCC
InChIInChI=1S/C22H38O/c1-4-7-8-9-10-11-12-13-16-21-20(17-14-18-22(21)23)19(6-3)15-5-2/h14,17-19,23H,4-13,15-16H2,1-3H3
InChIKeyONAMJBZABDDBRZ-UHFFFAOYSA-N
XLogP7.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.37
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-hexan-3-yl-2-nonylphenol
CID 174697937
2-dodecyl-3-nonan-3-ylphenol
CID 174777287
2-pentylbenzene-1,3-diol
CID 15007741
2-dodecan-3-ylphenol
CID 12820018
2-tetradecan-3-ylphenol
CID 66866793
2-hexyl-3-methylphenol
CID 28322
2,3-dihexylbenzene-1,4-diol
CID 69329716
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
2,3-di(nonadecyl)phenol
CID 151687635
2-(2-nonan-3-ylphenyl)phenol
CID 66866452
3-ethyl-2-octylphenol
CID 66867297
3-amino-2-decylphenol
CID 70595254

Frequently Asked Questions

What is the IUPAC name of 2-decyl-3-hexan-3-ylphenol?
The IUPAC name of 2-decyl-3-hexan-3-ylphenol (CID 174709915) is 2-decyl-3-hexan-3-ylphenol.
What is the SMILES notation for 2-decyl-3-hexan-3-ylphenol?
The canonical SMILES for 2-decyl-3-hexan-3-ylphenol is CCCCCCCCCCc1c(O)cccc1C(CC)CCC.
What is the InChIKey of 2-decyl-3-hexan-3-ylphenol?
The InChIKey is ONAMJBZABDDBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-4-7-8-9-10-11-12-13-16-21-20(17-14-18-22(21)23)19(6-3)15-5-2/h14,17-19,23H,4-13,15-16H2,1-3H3.
What are the key properties of 2-decyl-3-hexan-3-ylphenol?
2-decyl-3-hexan-3-ylphenol has a molecular weight of 318.55 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-hexan-3-ylphenol is sourced from PubChem (CID 174709915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).