3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid

C11H10O4 — CID 123758547

IUPAC3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc2c1OCO2
InChIInChI=1S/C11H10O4/c1-7-4-8(2-3-10(12)13)5-9-11(7)15-6-14-9/h2-5H,6H2,1H3,(H,12,13)
InChIKeyUDTQNBFGAOGXOA-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.82
Rot. Bonds2

About 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid

3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid (PubChem CID 123758547) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid
PubChem CID123758547
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc2c1OCO2
InChIInChI=1S/C11H10O4/c1-7-4-8(2-3-10(12)13)5-9-11(7)15-6-14-9/h2-5H,6H2,1H3,(H,12,13)
InChIKeyUDTQNBFGAOGXOA-UHFFFAOYSA-N
XLogP1.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 123498927
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid (CID 123758547) is 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid is Cc1cc(C=CC(=O)O)cc2c1OCO2.
What is the InChIKey of 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The InChIKey is UDTQNBFGAOGXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-7-4-8(2-3-10(12)13)5-9-11(7)15-6-14-9/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid?
3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 123758547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).