2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol

C29H44O5 — CID 155566184

IUPAC2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
SMILESCCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OCC(CO)CO)c(C)c2)cc1C
InChIInChI=1S/C29H44O5/c1-7-28(32,8-2)20-34-27-14-12-25(16-22(27)6)29(9-3,10-4)24-11-13-26(21(5)15-24)33-19-23(17-30)18-31/h11-16,23,30-32H,7-10,17-20H2,1-6H3
InChIKeyJUEOQFVJRIRRSF-UHFFFAOYSA-N
MW472.67 g/mol
LogP5.32
Rot. Bonds14

About 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol

2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol (PubChem CID 155566184) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
PubChem CID155566184
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
SMILESCCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OCC(CO)CO)c(C)c2)cc1C
InChIInChI=1S/C29H44O5/c1-7-28(32,8-2)20-34-27-14-12-25(16-22(27)6)29(9-3,10-4)24-11-13-26(21(5)15-24)33-19-23(17-30)18-31/h11-16,23,30-32H,7-10,17-20H2,1-6H3
InChIKeyJUEOQFVJRIRRSF-UHFFFAOYSA-N
XLogP5.32
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol with MolForge

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Related Compounds

(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 58598395
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 57483416
3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol
CID 115919506
4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 159694859
3-[[4-(1-hydroxyethyl)-2-methylphenoxy]methyl]pentan-3-ol
CID 114494496
3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 87788090
3-[4-[3-[4-(4-ethyl-4-hydroxyhex-2-en-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334847
(2S)-3-[4-[3-[4-[(Z)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334841
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69333540
(2S)-3-[4-[3-[4-(3-hydroxy-3-methylbut-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 57433028
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The IUPAC name of 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol (CID 155566184) is 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol is CCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OCC(CO)CO)c(C)c2)cc1C.
What is the InChIKey of 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The InChIKey is JUEOQFVJRIRRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O5/c1-7-28(32,8-2)20-34-27-14-12-25(16-22(27)6)29(9-3,10-4)24-11-13-26(21(5)15-24)33-19-23(17-30)18-31/h11-16,23,30-32H,7-10,17-20H2,1-6H3.
What are the key properties of 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol has a molecular weight of 472.67 g/mol, XLogP of 5.32, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 155566184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).