(2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid

C10H16O5 — CID 135035554

IUPAC(2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid
SMILESCC(=O)O[C@@H]([C@H](C)C(=O)O)[C@@H](C)C(C)=O
InChIInChI=1S/C10H16O5/c1-5(7(3)11)9(15-8(4)12)6(2)10(13)14/h5-6,9H,1-4H3,(H,13,14)/t5-,6-,9+/m0/s1
InChIKeyQBPHSAQWDXNQBY-ATVXKPNKSA-N
MW216.23 g/mol
LogP0.86
Rot. Bonds5

About (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid

(2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid (PubChem CID 135035554) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid
PubChem CID135035554
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid
SMILESCC(=O)O[C@@H]([C@H](C)C(=O)O)[C@@H](C)C(C)=O
InChIInChI=1S/C10H16O5/c1-5(7(3)11)9(15-8(4)12)6(2)10(13)14/h5-6,9H,1-4H3,(H,13,14)/t5-,6-,9+/m0/s1
InChIKeyQBPHSAQWDXNQBY-ATVXKPNKSA-N
XLogP0.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid?
The IUPAC name of (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid (CID 135035554) is (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid.
What is the SMILES notation for (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid?
The canonical SMILES for (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid is CC(=O)O[C@@H]([C@H](C)C(=O)O)[C@@H](C)C(C)=O.
What is the InChIKey of (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid?
The InChIKey is QBPHSAQWDXNQBY-ATVXKPNKSA-N. The full InChI is InChI=1S/C10H16O5/c1-5(7(3)11)9(15-8(4)12)6(2)10(13)14/h5-6,9H,1-4H3,(H,13,14)/t5-,6-,9+/m0/s1.
What are the key properties of (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid?
(2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid has a molecular weight of 216.23 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid is sourced from PubChem (CID 135035554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).