3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol

C36H58O2 — CID 163939589

IUPAC3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol
SMILESCCCCCCCCCCc1cc(O)ccc1C(C)(CC)c1ccc(O)cc1CCCCCCCCCC
InChIInChI=1S/C36H58O2/c1-5-8-10-12-14-16-18-20-22-30-28-32(37)24-26-34(30)36(4,7-3)35-27-25-33(38)29-31(35)23-21-19-17-15-13-11-9-6-2/h24-29,37-38H,5-23H2,1-4H3
InChIKeyRPVWGZCAXNEKOE-UHFFFAOYSA-N
MW522.86 g/mol
LogP11.18
Rot. Bonds21

About 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol

3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol (PubChem CID 163939589) has the molecular formula C36H58O2 and a molecular weight of 522.86 g/mol. Its IUPAC name is 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol.

Molecular Properties

Compound Name3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol
PubChem CID163939589
Molecular FormulaC36H58O2
Molecular Weight522.86 g/mol
Exact Mass522.44
IUPAC Name3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol
SMILESCCCCCCCCCCc1cc(O)ccc1C(C)(CC)c1ccc(O)cc1CCCCCCCCCC
InChIInChI=1S/C36H58O2/c1-5-8-10-12-14-16-18-20-22-30-28-32(37)24-26-34(30)36(4,7-3)35-27-25-33(38)29-31(35)23-21-19-17-15-13-11-9-6-2/h24-29,37-38H,5-23H2,1-4H3
InChIKeyRPVWGZCAXNEKOE-UHFFFAOYSA-N
XLogP11.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 511.18
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

4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol
CID 19356842
2-[2-(2-decylphenyl)butan-2-yl]phenol
CID 67178533
2-tridecylbenzene-1,4-diol
CID 19033717
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70568956
CID 70568956
CID 70369806
CID 70369806
4-bromo-3-hexylphenol
CID 15007737
4-tricosylbenzene-1,3-diol
CID 101133990
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
3-methyl-4-octylphenol
CID 67863636
1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol
CID 101326356
2,6-di(undecyl)benzene-1,4-diol
CID 139946395

Frequently Asked Questions

What is the IUPAC name of 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol?
The IUPAC name of 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol (CID 163939589) is 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol.
What is the SMILES notation for 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol?
The canonical SMILES for 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol is CCCCCCCCCCc1cc(O)ccc1C(C)(CC)c1ccc(O)cc1CCCCCCCCCC.
What is the InChIKey of 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol?
The InChIKey is RPVWGZCAXNEKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O2/c1-5-8-10-12-14-16-18-20-22-30-28-32(37)24-26-34(30)36(4,7-3)35-27-25-33(38)29-31(35)23-21-19-17-15-13-11-9-6-2/h24-29,37-38H,5-23H2,1-4H3.
What are the key properties of 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol?
3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol has a molecular weight of 522.86 g/mol, XLogP of 11.18, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol is sourced from PubChem (CID 163939589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).