3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid

C14H14O7 — CID 77013961

IUPAC3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
SMILESCOC(=O)CCOc1cc2c(cc1C=CC(=O)O)OCO2
InChIInChI=1S/C14H14O7/c1-18-14(17)4-5-19-10-7-12-11(20-8-21-12)6-9(10)2-3-13(15)16/h2-3,6-7H,4-5,8H2,1H3,(H,15,16)
InChIKeyCJDJHAFHGYSCTK-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.46
Rot. Bonds6

About 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid

3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid (PubChem CID 77013961) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
PubChem CID77013961
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
SMILESCOC(=O)CCOc1cc2c(cc1C=CC(=O)O)OCO2
InChIInChI=1S/C14H14O7/c1-18-14(17)4-5-19-10-7-12-11(20-8-21-12)6-9(10)2-3-13(15)16/h2-3,6-7H,4-5,8H2,1H3,(H,15,16)
InChIKeyCJDJHAFHGYSCTK-UHFFFAOYSA-N
XLogP1.46
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 114472911
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 76939182
(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 55012867
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 77055260
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid (CID 77013961) is 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid is COC(=O)CCOc1cc2c(cc1C=CC(=O)O)OCO2.
What is the InChIKey of 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The InChIKey is CJDJHAFHGYSCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c1-18-14(17)4-5-19-10-7-12-11(20-8-21-12)6-9(10)2-3-13(15)16/h2-3,6-7H,4-5,8H2,1H3,(H,15,16).
What are the key properties of 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 77013961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).