(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid

C14H12O4 — CID 13001439

IUPAC(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
SMILESO=C(O)/C=C/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12O4/c15-14(16)6-4-2-1-3-5-11-7-8-12-13(9-11)18-10-17-12/h1-9H,10H2,(H,15,16)/b2-1+,5-3+,6-4+
InChIKeyUGHIBFVYNSBUCK-CRQXNEITSA-N
MW244.25 g/mol
LogP2.63
Rot. Bonds4

About (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid

(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid (PubChem CID 13001439) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
PubChem CID13001439
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
SMILESO=C(O)/C=C/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12O4/c15-14(16)6-4-2-1-3-5-11-7-8-12-13(9-11)18-10-17-12/h1-9H,10H2,(H,15,16)/b2-1+,5-3+,6-4+
InChIKeyUGHIBFVYNSBUCK-CRQXNEITSA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.63
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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Related Compounds

5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 160815421
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
CID 98043226
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid (CID 13001439) is (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid is O=C(O)/C=C/C=C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid?
The InChIKey is UGHIBFVYNSBUCK-CRQXNEITSA-N. The full InChI is InChI=1S/C14H12O4/c15-14(16)6-4-2-1-3-5-11-7-8-12-13(9-11)18-10-17-12/h1-9H,10H2,(H,15,16)/b2-1+,5-3+,6-4+.
What are the key properties of (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 13001439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).