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

C12H10O5 — CID 175378498

IUPAC(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
SMILESO=C(O)/C=C(O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10O5/c13-9(6-12(14)15)3-1-8-2-4-10-11(5-8)17-7-16-10/h1-6,13H,7H2,(H,14,15)/b3-1+,9-6-
InChIKeyHZSHAIQEQDCVQL-GCTRSLRYSA-N
MW234.21 g/mol
LogP1.96
Rot. Bonds3

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

(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid (PubChem CID 175378498) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
PubChem CID175378498
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
SMILESO=C(O)/C=C(O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10O5/c13-9(6-12(14)15)3-1-8-2-4-10-11(5-8)17-7-16-10/h1-6,13H,7H2,(H,14,15)/b3-1+,9-6-
InChIKeyHZSHAIQEQDCVQL-GCTRSLRYSA-N
XLogP1.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 25151508
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid (CID 175378498) is (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid is O=C(O)/C=C(O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid?
The InChIKey is HZSHAIQEQDCVQL-GCTRSLRYSA-N. The full InChI is InChI=1S/C12H10O5/c13-9(6-12(14)15)3-1-8-2-4-10-11(5-8)17-7-16-10/h1-6,13H,7H2,(H,14,15)/b3-1+,9-6-.
What are the key properties of (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid?
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid has a molecular weight of 234.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid is sourced from PubChem (CID 175378498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).