3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid

C14H18O5 — CID 82161293

IUPAC3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid
SMILESCOc1c(CC(=O)C(=O)O)cccc1OCC(C)C
InChIInChI=1S/C14H18O5/c1-9(2)8-19-12-6-4-5-10(13(12)18-3)7-11(15)14(16)17/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyRFSVTPFGFULPDB-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.93
Rot. Bonds7

About 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid

3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid (PubChem CID 82161293) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid
PubChem CID82161293
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid
SMILESCOc1c(CC(=O)C(=O)O)cccc1OCC(C)C
InChIInChI=1S/C14H18O5/c1-9(2)8-19-12-6-4-5-10(13(12)18-3)7-11(15)14(16)17/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyRFSVTPFGFULPDB-UHFFFAOYSA-N
XLogP1.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
3-[2-methoxy-3-(2-methylpropoxy)phenyl]propan-1-ol
CID 82161152
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
CID 123645398
CID 123645398
4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid
CID 82185770
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031833
1-[2-(2-methylpropoxy)phenyl]propan-2-ol
CID 82161419
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid (CID 82161293) is 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid is COc1c(CC(=O)C(=O)O)cccc1OCC(C)C.
What is the InChIKey of 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid?
The InChIKey is RFSVTPFGFULPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(2)8-19-12-6-4-5-10(13(12)18-3)7-11(15)14(16)17/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid?
3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid is sourced from PubChem (CID 82161293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).