1,3-dihydroxypropan-2-yl acetate;oxepan-2-one

C11H20O6 — CID 67764687

IUPAC1,3-dihydroxypropan-2-yl acetate;oxepan-2-one
SMILESCC(=O)OC(CO)CO.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C5H10O4/c7-6-4-2-1-3-5-8-6;1-4(8)9-5(2-6)3-7/h1-5H2;5-7H,2-3H2,1H3
InChIKeyPWGDXIMZENIYAE-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.01
Rot. Bonds3

About 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one

1,3-dihydroxypropan-2-yl acetate;oxepan-2-one (PubChem CID 67764687) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl acetate;oxepan-2-one
PubChem CID67764687
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name1,3-dihydroxypropan-2-yl acetate;oxepan-2-one
SMILESCC(=O)OC(CO)CO.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C5H10O4/c7-6-4-2-1-3-5-8-6;1-4(8)9-5(2-6)3-7/h1-5H2;5-7H,2-3H2,1H3
InChIKeyPWGDXIMZENIYAE-UHFFFAOYSA-N
XLogP0.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one?
The IUPAC name of 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one (CID 67764687) is 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one?
The canonical SMILES for 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one is CC(=O)OC(CO)CO.O=C1CCCCCO1.
What is the InChIKey of 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one?
The InChIKey is PWGDXIMZENIYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C5H10O4/c7-6-4-2-1-3-5-8-6;1-4(8)9-5(2-6)3-7/h1-5H2;5-7H,2-3H2,1H3.
What are the key properties of 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one?
1,3-dihydroxypropan-2-yl acetate;oxepan-2-one has a molecular weight of 248.27 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl acetate;oxepan-2-one is sourced from PubChem (CID 67764687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).