3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid

C15H20O5 — CID 67491904

IUPAC3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(Cc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C15H20O5/c1-4-10(2)20-15(18)13(14(16)17)9-11-6-5-7-12(8-11)19-3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)
InChIKeyCLKVDEIEWCGIOP-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.28
Rot. Bonds7

About 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid

3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid (PubChem CID 67491904) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid
PubChem CID67491904
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(Cc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C15H20O5/c1-4-10(2)20-15(18)13(14(16)17)9-11-6-5-7-12(8-11)19-3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)
InChIKeyCLKVDEIEWCGIOP-UHFFFAOYSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid
CID 66626097
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
(2R)-3-(3-methoxyphenyl)-2-propoxypropanoic acid
CID 100542833
3-(3-methoxyphenyl)-2-(2-methylpropoxy)propanoic acid
CID 133241017
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
3-(3-methoxyphenyl)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82141118
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
benzyl (2R)-2-hydroxy-3-(3-methoxyphenyl)propanoate
CID 54541379
[4-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]butan-2-yl] butanoate
CID 146481361

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid (CID 67491904) is 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid is CCC(C)OC(=O)C(Cc1cccc(OC)c1)C(=O)O.
What is the InChIKey of 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid?
The InChIKey is CLKVDEIEWCGIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-10(2)20-15(18)13(14(16)17)9-11-6-5-7-12(8-11)19-3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid?
3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 67491904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).