2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid

C15H20O6 — CID 103974849

IUPAC2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
SMILESCCOC(=O)C(CC(O)CO)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C15H20O6/c1-3-21-14(20)15(13(18)19,8-12(17)9-16)11-6-4-5-10(2)7-11/h4-7,12,16-17H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyTUTHXRSTIJBGMD-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.62
Rot. Bonds7

About 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid

2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid (PubChem CID 103974849) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
PubChem CID103974849
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
SMILESCCOC(=O)C(CC(O)CO)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C15H20O6/c1-3-21-14(20)15(13(18)19,8-12(17)9-16)11-6-4-5-10(2)7-11/h4-7,12,16-17H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyTUTHXRSTIJBGMD-UHFFFAOYSA-N
XLogP0.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
CID 103974815
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid (CID 103974849) is 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid is CCOC(=O)C(CC(O)CO)(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid?
The InChIKey is TUTHXRSTIJBGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-3-21-14(20)15(13(18)19,8-12(17)9-16)11-6-4-5-10(2)7-11/h4-7,12,16-17H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid?
2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid is sourced from PubChem (CID 103974849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).