4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol

C31H48O — CID 66866156

IUPAC4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCCCCCc1c(CCCC)ccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C31H48O/c1-5-7-9-10-11-12-13-14-15-19-23-28-26(20-8-6-2)24-25-29(32)30(28)31(3,4)27-21-17-16-18-22-27/h16-18,21-22,24-25,32H,5-15,19-20,23H2,1-4H3
InChIKeyYPFJWKSBXISHQY-UHFFFAOYSA-N
MW436.72 g/mol
LogP9.52
Rot. Bonds16

About 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol

4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol (PubChem CID 66866156) has the molecular formula C31H48O and a molecular weight of 436.72 g/mol. Its IUPAC name is 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol
PubChem CID66866156
Molecular FormulaC31H48O
Molecular Weight436.72 g/mol
Exact Mass436.37
IUPAC Name4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCCCCCc1c(CCCC)ccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C31H48O/c1-5-7-9-10-11-12-13-14-15-19-23-28-26(20-8-6-2)24-25-29(32)30(28)31(3,4)27-21-17-16-18-22-27/h16-18,21-22,24-25,32H,5-15,19-20,23H2,1-4H3
InChIKeyYPFJWKSBXISHQY-UHFFFAOYSA-N
XLogP9.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 59.52
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

4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866749
3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol
CID 66866753
3-nonyl-2-(2-phenylpropan-2-yl)-4-propylphenol
CID 66866598
3-heptyl-2-(2-phenylpropan-2-yl)-4-propylphenol
CID 66865536
4-ethyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66867781
3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866633
4-pentyl-3-phenyl-2-(2-phenylpropan-2-yl)phenol
CID 66865790
4-ethyl-2-(2-phenylpropan-2-yl)-3-propylphenol
CID 66867404
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol (CID 66866156) is 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol is CCCCCCCCCCCCc1c(CCCC)ccc(O)c1C(C)(C)c1ccccc1.
What is the InChIKey of 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol?
The InChIKey is YPFJWKSBXISHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O/c1-5-7-9-10-11-12-13-14-15-19-23-28-26(20-8-6-2)24-25-29(32)30(28)31(3,4)27-21-17-16-18-22-27/h16-18,21-22,24-25,32H,5-15,19-20,23H2,1-4H3.
What are the key properties of 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol?
4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol has a molecular weight of 436.72 g/mol, XLogP of 9.52, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 66866156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).