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

C26H38O — CID 66866749

IUPAC4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCc1c(CCCC)ccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C26H38O/c1-5-7-9-10-14-18-23-21(15-8-6-2)19-20-24(27)25(23)26(3,4)22-16-12-11-13-17-22/h11-13,16-17,19-20,27H,5-10,14-15,18H2,1-4H3
InChIKeyMPQCTKLUWCLWBS-UHFFFAOYSA-N
MW366.59 g/mol
LogP7.57
Rot. Bonds11

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

4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol (PubChem CID 66866749) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is 4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
PubChem CID66866749
Molecular FormulaC26H38O
Molecular Weight366.59 g/mol
Exact Mass366.29
IUPAC Name4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCc1c(CCCC)ccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C26H38O/c1-5-7-9-10-14-18-23-21(15-8-6-2)19-20-24(27)25(23)26(3,4)22-16-12-11-13-17-22/h11-13,16-17,19-20,27H,5-10,14-15,18H2,1-4H3
InChIKeyMPQCTKLUWCLWBS-UHFFFAOYSA-N
XLogP7.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.57
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-dodecyl-2-(2-phenylpropan-2-yl)phenol
CID 66866156
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-heptyl-2-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol (CID 66866749) is 4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol is CCCCCCCc1c(CCCC)ccc(O)c1C(C)(C)c1ccccc1.
What is the InChIKey of 4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol?
The InChIKey is MPQCTKLUWCLWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O/c1-5-7-9-10-14-18-23-21(15-8-6-2)19-20-24(27)25(23)26(3,4)22-16-12-11-13-17-22/h11-13,16-17,19-20,27H,5-10,14-15,18H2,1-4H3.
What are the key properties of 4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol?
4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol has a molecular weight of 366.59 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 66866749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).