4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol

C28H42O4 — CID 11259293

IUPAC4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol
SMILESCC(C)CCCCCOc1ccc(OCC(C)CCCCCOc2ccc(O)cc2)cc1
InChIInChI=1S/C28H42O4/c1-23(2)10-6-4-8-20-31-27-16-18-28(19-17-27)32-22-24(3)11-7-5-9-21-30-26-14-12-25(29)13-15-26/h12-19,23-24,29H,4-11,20-22H2,1-3H3
InChIKeyLHNHVVBSJZYUFP-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.64
Rot. Bonds17

About 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol

4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol (PubChem CID 11259293) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol.

Molecular Properties

Compound Name4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol
PubChem CID11259293
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol
SMILESCC(C)CCCCCOc1ccc(OCC(C)CCCCCOc2ccc(O)cc2)cc1
InChIInChI=1S/C28H42O4/c1-23(2)10-6-4-8-20-31-27-16-18-28(19-17-27)32-22-24(3)11-7-5-9-21-30-26-14-12-25(29)13-15-26/h12-19,23-24,29H,4-11,20-22H2,1-3H3
InChIKeyLHNHVVBSJZYUFP-UHFFFAOYSA-N
XLogP7.64
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol?
The IUPAC name of 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol (CID 11259293) is 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol.
What is the SMILES notation for 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol?
The canonical SMILES for 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol is CC(C)CCCCCOc1ccc(OCC(C)CCCCCOc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol?
The InChIKey is LHNHVVBSJZYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-23(2)10-6-4-8-20-31-27-16-18-28(19-17-27)32-22-24(3)11-7-5-9-21-30-26-14-12-25(29)13-15-26/h12-19,23-24,29H,4-11,20-22H2,1-3H3.
What are the key properties of 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol?
4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol has a molecular weight of 442.64 g/mol, XLogP of 7.64, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-7-[4-(6-methylheptoxy)phenoxy]heptoxy]phenol is sourced from PubChem (CID 11259293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).