butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate

C12H26O6 — CID 22564565

IUPACbutan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate
SMILESCCC(C)=O.COCC(C)O.O.O=C1CCCO1
InChIInChI=1S/C4H6O2.C4H10O2.C4H8O.H2O/c5-4-2-1-3-6-4;1-4(5)3-6-2;1-3-4(2)5;/h1-3H2;4-5H,3H2,1-2H3;3H2,1-2H3;1H2
InChIKeyVKKGIEKPVNNFKT-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.50
Rot. Bonds3

About butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate

butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate (PubChem CID 22564565) has the molecular formula C12H26O6 and a molecular weight of 266.33 g/mol. Its IUPAC name is butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate.

Molecular Properties

Compound Namebutan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate
PubChem CID22564565
Molecular FormulaC12H26O6
Molecular Weight266.33 g/mol
Exact Mass266.17
IUPAC Namebutan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate
SMILESCCC(C)=O.COCC(C)O.O.O=C1CCCO1
InChIInChI=1S/C4H6O2.C4H10O2.C4H8O.H2O/c5-4-2-1-3-6-4;1-4(5)3-6-2;1-3-4(2)5;/h1-3H2;4-5H,3H2,1-2H3;3H2,1-2H3;1H2
InChIKeyVKKGIEKPVNNFKT-UHFFFAOYSA-N
XLogP0.50
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate?
The IUPAC name of butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate (CID 22564565) is butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate.
What is the SMILES notation for butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate?
The canonical SMILES for butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate is CCC(C)=O.COCC(C)O.O.O=C1CCCO1.
What is the InChIKey of butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate?
The InChIKey is VKKGIEKPVNNFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C4H10O2.C4H8O.H2O/c5-4-2-1-3-6-4;1-4(5)3-6-2;1-3-4(2)5;/h1-3H2;4-5H,3H2,1-2H3;3H2,1-2H3;1H2.
What are the key properties of butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate?
butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate has a molecular weight of 266.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1-methoxypropan-2-ol;oxolan-2-one;hydrate is sourced from PubChem (CID 22564565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).