2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol

C32H50O5 — CID 176548972

IUPAC2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol
SMILESCCCC(C)CCCC(OCc1ccccc1O)OC(CCCC(C)CCC)OCc1ccccc1O
InChIInChI=1S/C32H50O5/c1-5-13-25(3)15-11-21-31(35-23-27-17-7-9-19-29(27)33)37-32(22-12-16-26(4)14-6-2)36-24-28-18-8-10-20-30(28)34/h7-10,17-20,25-26,31-34H,5-6,11-16,21-24H2,1-4H3
InChIKeyDQBMYEDTOUSTSU-UHFFFAOYSA-N
MW514.75 g/mol
LogP8.71
Rot. Bonds20

About 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol

2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol (PubChem CID 176548972) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol.

Molecular Properties

Compound Name2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol
PubChem CID176548972
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol
SMILESCCCC(C)CCCC(OCc1ccccc1O)OC(CCCC(C)CCC)OCc1ccccc1O
InChIInChI=1S/C32H50O5/c1-5-13-25(3)15-11-21-31(35-23-27-17-7-9-19-29(27)33)37-32(22-12-16-26(4)14-6-2)36-24-28-18-8-10-20-30(28)34/h7-10,17-20,25-26,31-34H,5-6,11-16,21-24H2,1-4H3
InChIKeyDQBMYEDTOUSTSU-UHFFFAOYSA-N
XLogP8.71
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol?
The IUPAC name of 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol (CID 176548972) is 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol.
What is the SMILES notation for 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol?
The canonical SMILES for 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol is CCCC(C)CCCC(OCc1ccccc1O)OC(CCCC(C)CCC)OCc1ccccc1O.
What is the InChIKey of 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol?
The InChIKey is DQBMYEDTOUSTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O5/c1-5-13-25(3)15-11-21-31(35-23-27-17-7-9-19-29(27)33)37-32(22-12-16-26(4)14-6-2)36-24-28-18-8-10-20-30(28)34/h7-10,17-20,25-26,31-34H,5-6,11-16,21-24H2,1-4H3.
What are the key properties of 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol?
2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol has a molecular weight of 514.75 g/mol, XLogP of 8.71, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[(2-hydroxyphenyl)methoxy]-5-methyloctoxy]-5-methyloctoxy]methyl]phenol is sourced from PubChem (CID 176548972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).