4-[2-(4-heptylphenyl)-2-methylpropyl]phenol

C23H32O — CID 67225424

IUPAC4-[2-(4-heptylphenyl)-2-methylpropyl]phenol
SMILESCCCCCCCc1ccc(C(C)(C)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C23H32O/c1-4-5-6-7-8-9-19-10-14-21(15-11-19)23(2,3)18-20-12-16-22(24)17-13-20/h10-17,24H,4-9,18H2,1-3H3
InChIKeyVILXOUVUODOTBB-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.43
Rot. Bonds9

About 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol

4-[2-(4-heptylphenyl)-2-methylpropyl]phenol (PubChem CID 67225424) has the molecular formula C23H32O and a molecular weight of 324.51 g/mol. Its IUPAC name is 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol.

Molecular Properties

Compound Name4-[2-(4-heptylphenyl)-2-methylpropyl]phenol
PubChem CID67225424
Molecular FormulaC23H32O
Molecular Weight324.51 g/mol
Exact Mass324.25
IUPAC Name4-[2-(4-heptylphenyl)-2-methylpropyl]phenol
SMILESCCCCCCCc1ccc(C(C)(C)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C23H32O/c1-4-5-6-7-8-9-19-10-14-21(15-11-19)23(2,3)18-20-12-16-22(24)17-13-20/h10-17,24H,4-9,18H2,1-3H3
InChIKeyVILXOUVUODOTBB-UHFFFAOYSA-N
XLogP6.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.43
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-hexylphenol;4-(2-methylbutan-2-yl)phenol
CID 70208179
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
CID 19993999
4-[2-(4-ethylphenyl)-2-methylpropyl]phenol
CID 67225480
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol?
The IUPAC name of 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol (CID 67225424) is 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol.
What is the SMILES notation for 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol?
The canonical SMILES for 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol is CCCCCCCc1ccc(C(C)(C)Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol?
The InChIKey is VILXOUVUODOTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O/c1-4-5-6-7-8-9-19-10-14-21(15-11-19)23(2,3)18-20-12-16-22(24)17-13-20/h10-17,24H,4-9,18H2,1-3H3.
What are the key properties of 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol?
4-[2-(4-heptylphenyl)-2-methylpropyl]phenol has a molecular weight of 324.51 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-heptylphenyl)-2-methylpropyl]phenol is sourced from PubChem (CID 67225424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).