3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione

C15H16O4 — CID 86217763

IUPAC3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione
SMILESC=CC1(C(C(C)=O)C(C)=O)COc2ccccc2O1
InChIInChI=1S/C15H16O4/c1-4-15(14(10(2)16)11(3)17)9-18-12-7-5-6-8-13(12)19-15/h4-8,14H,1,9H2,2-3H3
InChIKeyWMKCUISXZUBZFQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.18
Rot. Bonds4

About 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione

3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione (PubChem CID 86217763) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione
PubChem CID86217763
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione
SMILESC=CC1(C(C(C)=O)C(C)=O)COc2ccccc2O1
InChIInChI=1S/C15H16O4/c1-4-15(14(10(2)16)11(3)17)9-18-12-7-5-6-8-13(12)19-15/h4-8,14H,1,9H2,2-3H3
InChIKeyWMKCUISXZUBZFQ-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2H-1,4-benzodioxine-3,3-dicarboxylic acid
CID 70342696
3-(4-methylphenyl)-2H-1,4-benzodioxin-3-ol
CID 10633909
3-ethyl-2H-1,4-benzodioxin-3-ol
CID 13487110
2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone
CID 15085450
3,3-difluoro-2H-1,4-benzodioxine
CID 58599177
(3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide
CID 7114748
N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide
CID 166411818
3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79428492
cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate
CID 163775914
3-pyridin-2-yl-2H-1,4-benzodioxin-3-ol
CID 2831231
N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166411153
methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
CID 134963352

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione?
The IUPAC name of 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione (CID 86217763) is 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione.
What is the SMILES notation for 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione?
The canonical SMILES for 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione is C=CC1(C(C(C)=O)C(C)=O)COc2ccccc2O1.
What is the InChIKey of 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione?
The InChIKey is WMKCUISXZUBZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-4-15(14(10(2)16)11(3)17)9-18-12-7-5-6-8-13(12)19-15/h4-8,14H,1,9H2,2-3H3.
What are the key properties of 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione?
3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione has a molecular weight of 260.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione is sourced from PubChem (CID 86217763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).