4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol

C31H48O2 — CID 59780438

IUPAC4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCCC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H48O2/c1-24(2)9-7-11-26(4)13-8-12-25(3)10-5-6-14-29(28-17-21-31(33)22-18-28)23-27-15-19-30(32)20-16-27/h15-22,24-26,29,32-33H,5-14,23H2,1-4H3/t25-,26+,29?/m0/s1
InChIKeyQXNKEDBUSCUIHR-YTUWVCBBSA-N
MW452.72 g/mol
LogP9.25
Rot. Bonds16

About 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol

4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol (PubChem CID 59780438) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol.

Molecular Properties

Compound Name4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol
PubChem CID59780438
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCCC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H48O2/c1-24(2)9-7-11-26(4)13-8-12-25(3)10-5-6-14-29(28-17-21-31(33)22-18-28)23-27-15-19-30(32)20-16-27/h15-22,24-26,29,32-33H,5-14,23H2,1-4H3/t25-,26+,29?/m0/s1
InChIKeyQXNKEDBUSCUIHR-YTUWVCBBSA-N
XLogP9.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 59.25
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

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CID 152684433
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CID 155208815
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CID 163921584
4-[1-[4-(aminomethyl)phenyl]butan-2-yl]phenol
CID 174786387
4-undecan-6-ylphenol
CID 66867197
4-[2-methyl-3-[4-(2-methylpropyl)phenyl]propyl]phenol
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CID 94774977
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
4-hexadecan-7-ylphenol
CID 71320883
4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
CID 23550616
4-[4-(4-hydroxyphenyl)heptyl]phenol
CID 54154884
4-dodecan-3-ylphenol
CID 12820022

Frequently Asked Questions

What is the IUPAC name of 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol?
The IUPAC name of 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol (CID 59780438) is 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol.
What is the SMILES notation for 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol?
The canonical SMILES for 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCCC(Cc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol?
The InChIKey is QXNKEDBUSCUIHR-YTUWVCBBSA-N. The full InChI is InChI=1S/C31H48O2/c1-24(2)9-7-11-26(4)13-8-12-25(3)10-5-6-14-29(28-17-21-31(33)22-18-28)23-27-15-19-30(32)20-16-27/h15-22,24-26,29,32-33H,5-14,23H2,1-4H3/t25-,26+,29?/m0/s1.
What are the key properties of 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol?
4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol has a molecular weight of 452.72 g/mol, XLogP of 9.25, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S,11R)-2-(4-hydroxyphenyl)-7,11,15-trimethylhexadecyl]phenol is sourced from PubChem (CID 59780438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).