(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

C12H10O4 — CID 5370536

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+
InChIKeyRHBGITBPARBDPH-ZPUQHVIOSA-N
MW218.21 g/mol
LogP2.07
Rot. Bonds3

About (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid (PubChem CID 5370536) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
PubChem CID5370536
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+
InChIKeyRHBGITBPARBDPH-ZPUQHVIOSA-N
XLogP2.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid (CID 5370536) is (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid is O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid?
The InChIKey is RHBGITBPARBDPH-ZPUQHVIOSA-N. The full InChI is InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid?
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid has a molecular weight of 218.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 5370536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).