2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol

C27H40O2 — CID 175303430

IUPAC2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol
SMILESCCCCCc1cccc(O)c1C(c1c(O)cccc1CCCCC)C(C)(C)C
InChIInChI=1S/C27H40O2/c1-6-8-10-14-20-16-12-18-22(28)24(20)26(27(3,4)5)25-21(15-11-9-7-2)17-13-19-23(25)29/h12-13,16-19,26,28-29H,6-11,14-15H2,1-5H3
InChIKeyUQMOWJSGXXYAEU-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.74
Rot. Bonds10

About 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol

2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol (PubChem CID 175303430) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol.

Molecular Properties

Compound Name2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol
PubChem CID175303430
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol
SMILESCCCCCc1cccc(O)c1C(c1c(O)cccc1CCCCC)C(C)(C)C
InChIInChI=1S/C27H40O2/c1-6-8-10-14-20-16-12-18-22(28)24(20)26(27(3,4)5)25-21(15-11-9-7-2)17-13-19-23(25)29/h12-13,16-19,26,28-29H,6-11,14-15H2,1-5H3
InChIKeyUQMOWJSGXXYAEU-UHFFFAOYSA-N
XLogP7.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.74
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-tert-butyl-3-nonylphenol
CID 150872346
2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride
CID 23049816
2-dodecylphenol
CID 160834917
2,3-di(nonadecyl)phenol
CID 151687635
1-(2-fluoro-6-pentylphenyl)-2-methylpropan-1-ol
CID 23213545
2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
CID 67183715
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
2-bromo-3-hexadecylphenol
CID 141212813

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol?
The IUPAC name of 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol (CID 175303430) is 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol.
What is the SMILES notation for 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol?
The canonical SMILES for 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol is CCCCCc1cccc(O)c1C(c1c(O)cccc1CCCCC)C(C)(C)C.
What is the InChIKey of 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol?
The InChIKey is UQMOWJSGXXYAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-6-8-10-14-20-16-12-18-22(28)24(20)26(27(3,4)5)25-21(15-11-9-7-2)17-13-19-23(25)29/h12-13,16-19,26,28-29H,6-11,14-15H2,1-5H3.
What are the key properties of 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol?
2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol has a molecular weight of 396.62 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol is sourced from PubChem (CID 175303430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).