(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid

C14H12O6 — CID 10707578

IUPAC(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C/C(=O)O)c2c1OCCO2
InChIInChI=1S/C14H12O6/c15-11(16)5-3-9-1-2-10(4-6-12(17)18)14-13(9)19-7-8-20-14/h1-6H,7-8H2,(H,15,16)(H,17,18)/b5-3+,6-4+
InChIKeyVMUVWHFFHBPTJK-GGWOSOGESA-N
MW276.24 g/mol
LogP1.65
Rot. Bonds4

About (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid

(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid (PubChem CID 10707578) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid
PubChem CID10707578
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C/C(=O)O)c2c1OCCO2
InChIInChI=1S/C14H12O6/c15-11(16)5-3-9-1-2-10(4-6-12(17)18)14-13(9)19-7-8-20-14/h1-6H,7-8H2,(H,15,16)(H,17,18)/b5-3+,6-4+
InChIKeyVMUVWHFFHBPTJK-GGWOSOGESA-N
XLogP1.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid
CID 169461177
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 71354565
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(Z)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 54583307

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid (CID 10707578) is (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C=C/C(=O)O)c2c1OCCO2.
What is the InChIKey of (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid?
The InChIKey is VMUVWHFFHBPTJK-GGWOSOGESA-N. The full InChI is InChI=1S/C14H12O6/c15-11(16)5-3-9-1-2-10(4-6-12(17)18)14-13(9)19-7-8-20-14/h1-6H,7-8H2,(H,15,16)(H,17,18)/b5-3+,6-4+.
What are the key properties of (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid?
(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid has a molecular weight of 276.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid is sourced from PubChem (CID 10707578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).