1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)

C12H18O7 — CID 175387730

IUPAC1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C1COCCO1
InChIInChI=1S/C4H6O3.2C4H6O2/c5-4-3-6-1-2-7-4;2*1-3(2)4(5)6/h1-3H2;2*1H2,2H3,(H,5,6)
InChIKeyHOXPPVHBTKIFQU-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.85
Rot. Bonds2

About 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)

1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid) (PubChem CID 175387730) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)
PubChem CID175387730
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C1COCCO1
InChIInChI=1S/C4H6O3.2C4H6O2/c5-4-3-6-1-2-7-4;2*1-3(2)4(5)6/h1-3H2;2*1H2,2H3,(H,5,6)
InChIKeyHOXPPVHBTKIFQU-UHFFFAOYSA-N
XLogP0.85
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)?
The IUPAC name of 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid) (CID 175387730) is 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.O=C1COCCO1.
What is the InChIKey of 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)?
The InChIKey is HOXPPVHBTKIFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.2C4H6O2/c5-4-3-6-1-2-7-4;2*1-3(2)4(5)6/h1-3H2;2*1H2,2H3,(H,5,6).
What are the key properties of 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)?
1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid) has a molecular weight of 274.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 175387730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).