3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one

C17H28O10 — CID 160572579

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one
SMILESCC1OC(=O)C(C)OC1=O.COCC(C)=O.O=C1CCCCCO1.O=CO
InChIInChI=1S/C6H8O4.C6H10O2.C4H8O2.CH2O2/c1-3-5(7)10-4(2)6(8)9-3;7-6-4-2-1-3-5-8-6;1-4(5)3-6-2;2-1-3/h3-4H,1-2H3;1-5H2;3H2,1-2H3;1H,(H,2,3)
InChIKeyRASVUESGMKQPRJ-UHFFFAOYSA-N
MW392.40 g/mol
LogP0.89
Rot. Bonds2

About 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one

3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one (PubChem CID 160572579) has the molecular formula C17H28O10 and a molecular weight of 392.40 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one
PubChem CID160572579
Molecular FormulaC17H28O10
Molecular Weight392.40 g/mol
Exact Mass392.17
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one
SMILESCC1OC(=O)C(C)OC1=O.COCC(C)=O.O=C1CCCCCO1.O=CO
InChIInChI=1S/C6H8O4.C6H10O2.C4H8O2.CH2O2/c1-3-5(7)10-4(2)6(8)9-3;7-6-4-2-1-3-5-8-6;1-4(5)3-6-2;2-1-3/h3-4H,1-2H3;1-5H2;3H2,1-2H3;1H,(H,2,3)
InChIKeyRASVUESGMKQPRJ-UHFFFAOYSA-N
XLogP0.89
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one (CID 160572579) is 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one is CC1OC(=O)C(C)OC1=O.COCC(C)=O.O=C1CCCCCO1.O=CO.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one?
The InChIKey is RASVUESGMKQPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C6H10O2.C4H8O2.CH2O2/c1-3-5(7)10-4(2)6(8)9-3;7-6-4-2-1-3-5-8-6;1-4(5)3-6-2;2-1-3/h3-4H,1-2H3;1-5H2;3H2,1-2H3;1H,(H,2,3).
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one?
3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one has a molecular weight of 392.40 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one is sourced from PubChem (CID 160572579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).