(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid

C14H15NO5 — CID 120693687

IUPAC(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H15NO5/c1-2-3-4-10(14(17)18)15-13(16)9-5-6-11-12(7-9)20-8-19-11/h2-3,5-7,10H,4,8H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyJIWIZKMPCCUBKX-NSCUHMNNSA-N
MW277.28 g/mol
LogP1.56
Rot. Bonds5

About (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid

(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid (PubChem CID 120693687) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
PubChem CID120693687
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H15NO5/c1-2-3-4-10(14(17)18)15-13(16)9-5-6-11-12(7-9)20-8-19-11/h2-3,5-7,10H,4,8H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyJIWIZKMPCCUBKX-NSCUHMNNSA-N
XLogP1.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
CID 120692428
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120694172
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid (CID 120693687) is (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid?
The InChIKey is JIWIZKMPCCUBKX-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H15NO5/c1-2-3-4-10(14(17)18)15-13(16)9-5-6-11-12(7-9)20-8-19-11/h2-3,5-7,10H,4,8H2,1H3,(H,15,16)(H,17,18)/b3-2+.
What are the key properties of (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid?
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid is sourced from PubChem (CID 120693687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).