3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)

C18H20O8 — CID 158481229

IUPAC3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C1OCCOC(=O)c2ccccc21
InChIInChI=1S/C10H8O4.2C4H6O2/c11-9-7-3-1-2-4-8(7)10(12)14-6-5-13-9;2*1-3(2)4(5)6/h1-4H,5-6H2;2*1H2,2H3,(H,5,6)
InChIKeyHHNSYWRQWNHKNU-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.31
Rot. Bonds2

About 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)

3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid) (PubChem CID 158481229) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)
PubChem CID158481229
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C1OCCOC(=O)c2ccccc21
InChIInChI=1S/C10H8O4.2C4H6O2/c11-9-7-3-1-2-4-8(7)10(12)14-6-5-13-9;2*1-3(2)4(5)6/h1-4H,5-6H2;2*1H2,2H3,(H,5,6)
InChIKeyHHNSYWRQWNHKNU-UHFFFAOYSA-N
XLogP2.31
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)?
The IUPAC name of 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid) (CID 158481229) is 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.O=C1OCCOC(=O)c2ccccc21.
What is the InChIKey of 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)?
The InChIKey is HHNSYWRQWNHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4.2C4H6O2/c11-9-7-3-1-2-4-8(7)10(12)14-6-5-13-9;2*1-3(2)4(5)6/h1-4H,5-6H2;2*1H2,2H3,(H,5,6).
What are the key properties of 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)?
3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid) has a molecular weight of 364.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 158481229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).