methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate

C26H36O5 — CID 69333758

IUPACmethyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
SMILESCCC(CC)(c1ccc(CCC(=O)OC)c(C)c1)c1ccc(OCC(O)CO)c(C)c1
InChIInChI=1S/C26H36O5/c1-6-26(7-2,21-10-8-20(18(3)14-21)9-13-25(29)30-5)22-11-12-24(19(4)15-22)31-17-23(28)16-27/h8,10-12,14-15,23,27-28H,6-7,9,13,16-17H2,1-5H3
InChIKeyHGAPGAVJLVHDGT-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.25
Rot. Bonds11

About methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate

methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate (PubChem CID 69333758) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
PubChem CID69333758
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Namemethyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
SMILESCCC(CC)(c1ccc(CCC(=O)OC)c(C)c1)c1ccc(OCC(O)CO)c(C)c1
InChIInChI=1S/C26H36O5/c1-6-26(7-2,21-10-8-20(18(3)14-21)9-13-25(29)30-5)22-11-12-24(19(4)15-22)31-17-23(28)16-27/h8,10-12,14-15,23,27-28H,6-7,9,13,16-17H2,1-5H3
InChIKeyHGAPGAVJLVHDGT-UHFFFAOYSA-N
XLogP4.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol;methyl 3-[4-[3-[4-[(2S)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 160590316
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56678872
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598234
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 11585045
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766
(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462983
(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-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 58598395

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate (CID 69333758) is methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate is CCC(CC)(c1ccc(CCC(=O)OC)c(C)c1)c1ccc(OCC(O)CO)c(C)c1.
What is the InChIKey of methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate?
The InChIKey is HGAPGAVJLVHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5/c1-6-26(7-2,21-10-8-20(18(3)14-21)9-13-25(29)30-5)22-11-12-24(19(4)15-22)31-17-23(28)16-27/h8,10-12,14-15,23,27-28H,6-7,9,13,16-17H2,1-5H3.
What are the key properties of methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate?
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate has a molecular weight of 428.57 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate is sourced from PubChem (CID 69333758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).