3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid

C12H14O6 — CID 175274116

IUPAC3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC=O)cc(OC)c1CCC(=O)O
InChIInChI=1S/C12H14O6/c1-16-10-5-8(18-7-13)6-11(17-2)9(10)3-4-12(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyNCEDNIWOXFQVMM-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.26
Rot. Bonds7

About 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid

3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid (PubChem CID 175274116) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid
PubChem CID175274116
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC=O)cc(OC)c1CCC(=O)O
InChIInChI=1S/C12H14O6/c1-16-10-5-8(18-7-13)6-11(17-2)9(10)3-4-12(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyNCEDNIWOXFQVMM-UHFFFAOYSA-N
XLogP1.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
(3,5-dimethoxy-4-methylphenyl) formate
CID 86657502
3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid
CID 120913155
3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
CID 117394374
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
N-methyl-3-(2,4,6-trimethoxyphenyl)propanehydrazide
CID 116844991
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid
CID 141206938
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952

Frequently Asked Questions

What is the IUPAC name of 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid (CID 175274116) is 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid is COc1cc(OC=O)cc(OC)c1CCC(=O)O.
What is the InChIKey of 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid?
The InChIKey is NCEDNIWOXFQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-16-10-5-8(18-7-13)6-11(17-2)9(10)3-4-12(14)15/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid?
3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 175274116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).