3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid

C12H14O6 — CID 123213816

IUPAC3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid
SMILESCCC(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H14O6/c1-2-11(15)18-10(12(16)17)6-7-3-4-8(13)9(14)5-7/h3-5,10,13-14H,2,6H2,1H3,(H,16,17)
InChIKeySOOJYFXBDVOZCE-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.05
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid

3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid (PubChem CID 123213816) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid
PubChem CID123213816
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid
SMILESCCC(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H14O6/c1-2-11(15)18-10(12(16)17)6-7-3-4-8(13)9(14)5-7/h3-5,10,13-14H,2,6H2,1H3,(H,16,17)
InChIKeySOOJYFXBDVOZCE-UHFFFAOYSA-N
XLogP1.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid
CID 54147492
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid (CID 123213816) is 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid is CCC(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid?
The InChIKey is SOOJYFXBDVOZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-2-11(15)18-10(12(16)17)6-7-3-4-8(13)9(14)5-7/h3-5,10,13-14H,2,6H2,1H3,(H,16,17).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid?
3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid is sourced from PubChem (CID 123213816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).