(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid

C11H10O5 — CID 62343893

IUPAC(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O5/c12-11(13)2-1-5-14-8-3-4-9-10(6-8)16-7-15-9/h1-4,6H,5,7H2,(H,12,13)/b2-1+
InChIKeyZEZJWWWXPWLTBZ-OWOJBTEDSA-N
MW222.20 g/mol
LogP1.43
Rot. Bonds4

About (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid

(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid (PubChem CID 62343893) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid
PubChem CID62343893
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O5/c12-11(13)2-1-5-14-8-3-4-9-10(6-8)16-7-15-9/h1-4,6H,5,7H2,(H,12,13)/b2-1+
InChIKeyZEZJWWWXPWLTBZ-OWOJBTEDSA-N
XLogP1.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-phenylprop-2-enoxy)-1,3-benzodioxole
CID 54275545
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 115493793
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
N,2-bis(1,3-benzodioxol-5-yloxy)acetamide
CID 158353921
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180
2-(1,3-benzodioxol-5-yloxy)-N-benzyl-N-phenylacetamide
CID 112978300
2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-phenylacetamide
CID 17310206
4-(3,5-difluorophenoxy)but-2-enoic acid
CID 76949345
5-but-3-enoxy-1,3-benzodioxole
CID 10511936

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid?
The IUPAC name of (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid (CID 62343893) is (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid is O=C(O)/C=C/COc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid?
The InChIKey is ZEZJWWWXPWLTBZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H10O5/c12-11(13)2-1-5-14-8-3-4-9-10(6-8)16-7-15-9/h1-4,6H,5,7H2,(H,12,13)/b2-1+.
What are the key properties of (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid?
(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid is sourced from PubChem (CID 62343893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).