3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol

C25H36O4 — CID 69403005

IUPAC3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol
SMILESCc1c(OCCCCOc2ccc(CCCO)cc2)ccc(CCC(C)C)c1O
InChIInChI=1S/C25H36O4/c1-19(2)8-11-22-12-15-24(20(3)25(22)27)29-18-5-4-17-28-23-13-9-21(10-14-23)7-6-16-26/h9-10,12-15,19,26-27H,4-8,11,16-18H2,1-3H3
InChIKeyKFVGWUBVLIZMHF-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.45
Rot. Bonds13

About 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol

3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol (PubChem CID 69403005) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol.

Molecular Properties

Compound Name3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol
PubChem CID69403005
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol
SMILESCc1c(OCCCCOc2ccc(CCCO)cc2)ccc(CCC(C)C)c1O
InChIInChI=1S/C25H36O4/c1-19(2)8-11-22-12-15-24(20(3)25(22)27)29-18-5-4-17-28-23-13-9-21(10-14-23)7-6-16-26/h9-10,12-15,19,26-27H,4-8,11,16-18H2,1-3H3
InChIKeyKFVGWUBVLIZMHF-UHFFFAOYSA-N
XLogP5.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol with MolForge

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Related Compounds

1-[4-(3-hydroxypropyl)phenoxy]-5-methylhexan-2-ol
CID 147897261
4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one
CID 69404055
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol
CID 176894999
1-(2-methoxyethoxy)-4-(3-methylbutyl)benzene
CID 156727019
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
4-[4-(2-hydroxyethoxy)phenyl]butan-2-ol
CID 43504158
4-[4-(2-hydroxypropyl)phenoxy]butan-1-ol
CID 115495833
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
copper;3-(4-propan-2-yloxyphenyl)propan-1-ol
CID 70633990
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol?
The IUPAC name of 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol (CID 69403005) is 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol.
What is the SMILES notation for 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol?
The canonical SMILES for 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol is Cc1c(OCCCCOc2ccc(CCCO)cc2)ccc(CCC(C)C)c1O.
What is the InChIKey of 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol?
The InChIKey is KFVGWUBVLIZMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-19(2)8-11-22-12-15-24(20(3)25(22)27)29-18-5-4-17-28-23-13-9-21(10-14-23)7-6-16-26/h9-10,12-15,19,26-27H,4-8,11,16-18H2,1-3H3.
What are the key properties of 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol?
3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol has a molecular weight of 400.56 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol is sourced from PubChem (CID 69403005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).