(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid

C15H17NO5 — CID 120693428

IUPAC(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H17NO5/c1-2-3-4-11(15(18)19)16-14(17)10-5-6-12-13(9-10)21-8-7-20-12/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,16,17)(H,18,19)/b3-2+
InChIKeyIAIFPSWZCXPDGW-NSCUHMNNSA-N
MW291.30 g/mol
LogP1.61
Rot. Bonds5

About (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid

(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid (PubChem CID 120693428) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
PubChem CID120693428
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H17NO5/c1-2-3-4-11(15(18)19)16-14(17)10-5-6-12-13(9-10)21-8-7-20-12/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,16,17)(H,18,19)/b3-2+
InChIKeyIAIFPSWZCXPDGW-NSCUHMNNSA-N
XLogP1.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.61
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-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
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
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid
CID 10580401
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
CID 120692428
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120694172
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid (CID 120693428) is (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid?
The InChIKey is IAIFPSWZCXPDGW-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-3-4-11(15(18)19)16-14(17)10-5-6-12-13(9-10)21-8-7-20-12/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,16,17)(H,18,19)/b3-2+.
What are the key properties of (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid?
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid is sourced from PubChem (CID 120693428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).