(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid

C12H10O6 — CID 103200055

IUPAC(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
SMILESCOc1cc(/C=C/C(=O)C(=O)O)cc2c1OCO2
InChIInChI=1S/C12H10O6/c1-16-9-4-7(2-3-8(13)12(14)15)5-10-11(9)18-6-17-10/h2-5H,6H2,1H3,(H,14,15)/b3-2+
InChIKeyLQRQGWPCPPEXHN-NSCUHMNNSA-N
MW250.21 g/mol
LogP1.09
Rot. Bonds4

About (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid

(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid (PubChem CID 103200055) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
PubChem CID103200055
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
SMILESCOc1cc(/C=C/C(=O)C(=O)O)cc2c1OCO2
InChIInChI=1S/C12H10O6/c1-16-9-4-7(2-3-8(13)12(14)15)5-10-11(9)18-6-17-10/h2-5H,6H2,1H3,(H,14,15)/b3-2+
InChIKeyLQRQGWPCPPEXHN-NSCUHMNNSA-N
XLogP1.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
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
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992
N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169466691
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
CID 6311286
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406

Frequently Asked Questions

What is the IUPAC name of (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid (CID 103200055) is (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid is COc1cc(/C=C/C(=O)C(=O)O)cc2c1OCO2.
What is the InChIKey of (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid?
The InChIKey is LQRQGWPCPPEXHN-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10O6/c1-16-9-4-7(2-3-8(13)12(14)15)5-10-11(9)18-6-17-10/h2-5H,6H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid?
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid has a molecular weight of 250.21 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 103200055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).