2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate

C15H22O6 — CID 123401697

IUPAC2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate
SMILESCOC(C)COC(=O)CC(CO)Cc1ccc(O)cc1O
InChIInChI=1S/C15H22O6/c1-10(20-2)9-21-15(19)6-11(8-16)5-12-3-4-13(17)7-14(12)18/h3-4,7,10-11,16-18H,5-6,8-9H2,1-2H3
InChIKeyKTKZPYQUZODTFC-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.22
Rot. Bonds8

About 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate

2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate (PubChem CID 123401697) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate.

Molecular Properties

Compound Name2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate
PubChem CID123401697
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate
SMILESCOC(C)COC(=O)CC(CO)Cc1ccc(O)cc1O
InChIInChI=1S/C15H22O6/c1-10(20-2)9-21-15(19)6-11(8-16)5-12-3-4-13(17)7-14(12)18/h3-4,7,10-11,16-18H,5-6,8-9H2,1-2H3
InChIKeyKTKZPYQUZODTFC-UHFFFAOYSA-N
XLogP1.22
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide
CID 123178430
3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]butanamide
CID 123510341
CID 172851102
CID 172851102
4-[(2-methoxypropylamino)methyl]benzene-1,3-diol
CID 102696377
methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate
CID 143622592
4-ethylbenzene-1,3-diol;methoxymethane
CID 70585876
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193
4-[2-(methylamino)propyl]benzene-1,3-diol
CID 84732352
4-(2-aminobutyl)benzene-1,3-diol
CID 43565996
sodium (2S)-2-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 170902484
4-ethylbenzene-1,3-diol
CID 17927
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353

Frequently Asked Questions

What is the IUPAC name of 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate?
The IUPAC name of 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate (CID 123401697) is 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate.
What is the SMILES notation for 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate?
The canonical SMILES for 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate is COC(C)COC(=O)CC(CO)Cc1ccc(O)cc1O.
What is the InChIKey of 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate?
The InChIKey is KTKZPYQUZODTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-10(20-2)9-21-15(19)6-11(8-16)5-12-3-4-13(17)7-14(12)18/h3-4,7,10-11,16-18H,5-6,8-9H2,1-2H3.
What are the key properties of 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate?
2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate has a molecular weight of 298.34 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate is sourced from PubChem (CID 123401697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).