3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid

C16H22O5 — CID 117474847

IUPAC3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1c(OC)ccc(C(CC(=O)O)C2CC2)c1OC
InChIInChI=1S/C16H22O5/c1-19-9-13-14(20-2)7-6-11(16(13)21-3)12(8-15(17)18)10-4-5-10/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyXLMNZSBWTQUQOA-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.82
Rot. Bonds8

About 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid

3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117474847) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid
PubChem CID117474847
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1c(OC)ccc(C(CC(=O)O)C2CC2)c1OC
InChIInChI=1S/C16H22O5/c1-19-9-13-14(20-2)7-6-11(16(13)21-3)12(8-15(17)18)10-4-5-10/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyXLMNZSBWTQUQOA-UHFFFAOYSA-N
XLogP2.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370
3-cyclopropyl-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117415167
3-cyclopropyl-3-(4-fluoro-2-methoxy-3-methylphenyl)propanoic acid
CID 117383677
3-(4-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429783
3-cyclopropyl-3-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117373932
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818
3-cyclopropyl-3-(2-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117442474
3-cyclopropyl-3-(2-methoxy-5-pentan-3-ylphenyl)propanoic acid
CID 117469302
3-cyclopropyl-3-(3-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 117410585
3-(2-cyclobutyloxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117469192
3-cyclopropyl-3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117446254
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid (CID 117474847) is 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid is COCc1c(OC)ccc(C(CC(=O)O)C2CC2)c1OC.
What is the InChIKey of 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is XLMNZSBWTQUQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-19-9-13-14(20-2)7-6-11(16(13)21-3)12(8-15(17)18)10-4-5-10/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid?
3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117474847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).