3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

C15H26O11 — CID 160911140

IUPAC3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESCC(=O)C(CC(=O)O)(C(C)=O)C(C)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C9H12O5.C6H14O6/c1-5(10)9(6(2)11,7(3)12)4-8(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h4H2,1-3H3,(H,13,14);3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1
InChIKeySQUIHRBVZAXLII-VCDGYCQFSA-N
MW382.36 g/mol
LogP-3.37
Rot. Bonds10

About 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (PubChem CID 160911140) has the molecular formula C15H26O11 and a molecular weight of 382.36 g/mol. Its IUPAC name is 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
PubChem CID160911140
Molecular FormulaC15H26O11
Molecular Weight382.36 g/mol
Exact Mass382.15
IUPAC Name3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESCC(=O)C(CC(=O)O)(C(C)=O)C(C)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C9H12O5.C6H14O6/c1-5(10)9(6(2)11,7(3)12)4-8(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h4H2,1-3H3,(H,13,14);3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1
InChIKeySQUIHRBVZAXLII-VCDGYCQFSA-N
XLogP-3.37
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.36
LogP ≤ 5-3.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238

Frequently Asked Questions

What is the IUPAC name of 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (CID 160911140) is 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is CC(=O)C(CC(=O)O)(C(C)=O)C(C)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The InChIKey is SQUIHRBVZAXLII-VCDGYCQFSA-N. The full InChI is InChI=1S/C9H12O5.C6H14O6/c1-5(10)9(6(2)11,7(3)12)4-8(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h4H2,1-3H3,(H,13,14);3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1.
What are the key properties of 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol has a molecular weight of 382.36 g/mol, XLogP of -3.37, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 160911140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).