(E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

C13H14O4 — CID 116866140

IUPAC(E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
SMILESC/C(=C\c1cc2c(cc1C)OCCO2)C(=O)O
InChIInChI=1S/C13H14O4/c1-8-6-11-12(17-4-3-16-11)7-10(8)5-9(2)13(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)/b9-5+
InChIKeyZPRSPSOACXQXAU-WEVVVXLNSA-N
MW234.25 g/mol
LogP2.25
Rot. Bonds2

About (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

(E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid (PubChem CID 116866140) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
PubChem CID116866140
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
SMILESC/C(=C\c1cc2c(cc1C)OCCO2)C(=O)O
InChIInChI=1S/C13H14O4/c1-8-6-11-12(17-4-3-16-11)7-10(8)5-9(2)13(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)/b9-5+
InChIKeyZPRSPSOACXQXAU-WEVVVXLNSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.25
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 21234538
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
CID 115193287
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329
3-(6,8-dimethyl-4-oxo-2,3-dihydrochromen-5-yl)-2-methylprop-2-enoic acid
CID 154342214
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid
CID 85119260
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
2-methyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoic acid
CID 79726797
3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 116942825

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid (CID 116866140) is (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid is C/C(=C\c1cc2c(cc1C)OCCO2)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The InChIKey is ZPRSPSOACXQXAU-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-6-11-12(17-4-3-16-11)7-10(8)5-9(2)13(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)/b9-5+.
What are the key properties of (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
(E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 116866140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).