2,6-di(hexadecan-2-yl)-4-propylphenol

C41H76O — CID 21499301

IUPAC2,6-di(hexadecan-2-yl)-4-propylphenol
SMILESCCCCCCCCCCCCCCC(C)c1cc(CCC)cc(C(C)CCCCCCCCCCCCCC)c1O
InChIInChI=1S/C41H76O/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-36(4)39-34-38(31-8-3)35-40(41(39)42)37(5)33-30-28-26-24-22-20-18-16-14-12-10-7-2/h34-37,42H,6-33H2,1-5H3
InChIKeyUQUWJKPZURIEGN-UHFFFAOYSA-N
MW585.06 g/mol
LogP14.73
Rot. Bonds30

About 2,6-di(hexadecan-2-yl)-4-propylphenol

2,6-di(hexadecan-2-yl)-4-propylphenol (PubChem CID 21499301) has the molecular formula C41H76O and a molecular weight of 585.06 g/mol. Its IUPAC name is 2,6-di(hexadecan-2-yl)-4-propylphenol.

Molecular Properties

Compound Name2,6-di(hexadecan-2-yl)-4-propylphenol
PubChem CID21499301
Molecular FormulaC41H76O
Molecular Weight585.06 g/mol
Exact Mass584.59
IUPAC Name2,6-di(hexadecan-2-yl)-4-propylphenol
SMILESCCCCCCCCCCCCCCC(C)c1cc(CCC)cc(C(C)CCCCCCCCCCCCCC)c1O
InChIInChI=1S/C41H76O/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-36(4)39-34-38(31-8-3)35-40(41(39)42)37(5)33-30-28-26-24-22-20-18-16-14-12-10-7-2/h34-37,42H,6-33H2,1-5H3
InChIKeyUQUWJKPZURIEGN-UHFFFAOYSA-N
XLogP14.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 514.73
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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Frequently Asked Questions

What is the IUPAC name of 2,6-di(hexadecan-2-yl)-4-propylphenol?
The IUPAC name of 2,6-di(hexadecan-2-yl)-4-propylphenol (CID 21499301) is 2,6-di(hexadecan-2-yl)-4-propylphenol.
What is the SMILES notation for 2,6-di(hexadecan-2-yl)-4-propylphenol?
The canonical SMILES for 2,6-di(hexadecan-2-yl)-4-propylphenol is CCCCCCCCCCCCCCC(C)c1cc(CCC)cc(C(C)CCCCCCCCCCCCCC)c1O.
What is the InChIKey of 2,6-di(hexadecan-2-yl)-4-propylphenol?
The InChIKey is UQUWJKPZURIEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-36(4)39-34-38(31-8-3)35-40(41(39)42)37(5)33-30-28-26-24-22-20-18-16-14-12-10-7-2/h34-37,42H,6-33H2,1-5H3.
What are the key properties of 2,6-di(hexadecan-2-yl)-4-propylphenol?
2,6-di(hexadecan-2-yl)-4-propylphenol has a molecular weight of 585.06 g/mol, XLogP of 14.73, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(hexadecan-2-yl)-4-propylphenol is sourced from PubChem (CID 21499301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).