(2R)-2-hydroxypropanoic acid;oxepan-2-one

C9H16O5 — CID 161386618

IUPAC(2R)-2-hydroxypropanoic acid;oxepan-2-one
SMILESC[C@@H](O)C(=O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C3H6O3/c7-6-4-2-1-3-5-8-6;1-2(4)3(5)6/h1-5H2;2,4H,1H3,(H,5,6)/t;2-/m.1/s1
InChIKeyVSKXVGWORBZZDY-ARGLLVQISA-N
MW204.22 g/mol
LogP0.56
Rot. Bonds1

About (2R)-2-hydroxypropanoic acid;oxepan-2-one

(2R)-2-hydroxypropanoic acid;oxepan-2-one (PubChem CID 161386618) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2R)-2-hydroxypropanoic acid;oxepan-2-one.

Molecular Properties

Compound Name(2R)-2-hydroxypropanoic acid;oxepan-2-one
PubChem CID161386618
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(2R)-2-hydroxypropanoic acid;oxepan-2-one
SMILESC[C@@H](O)C(=O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C3H6O3/c7-6-4-2-1-3-5-8-6;1-2(4)3(5)6/h1-5H2;2,4H,1H3,(H,5,6)/t;2-/m.1/s1
InChIKeyVSKXVGWORBZZDY-ARGLLVQISA-N
XLogP0.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxypropanoic acid;oxepan-2-one?
The IUPAC name of (2R)-2-hydroxypropanoic acid;oxepan-2-one (CID 161386618) is (2R)-2-hydroxypropanoic acid;oxepan-2-one.
What is the SMILES notation for (2R)-2-hydroxypropanoic acid;oxepan-2-one?
The canonical SMILES for (2R)-2-hydroxypropanoic acid;oxepan-2-one is C[C@@H](O)C(=O)O.O=C1CCCCCO1.
What is the InChIKey of (2R)-2-hydroxypropanoic acid;oxepan-2-one?
The InChIKey is VSKXVGWORBZZDY-ARGLLVQISA-N. The full InChI is InChI=1S/C6H10O2.C3H6O3/c7-6-4-2-1-3-5-8-6;1-2(4)3(5)6/h1-5H2;2,4H,1H3,(H,5,6)/t;2-/m.1/s1.
What are the key properties of (2R)-2-hydroxypropanoic acid;oxepan-2-one?
(2R)-2-hydroxypropanoic acid;oxepan-2-one has a molecular weight of 204.22 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxypropanoic acid;oxepan-2-one is sourced from PubChem (CID 161386618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).