acetyl 2-acetyl-3-hydroxyhexanoate

C10H16O5 — CID 174800593

IUPACacetyl 2-acetyl-3-hydroxyhexanoate
SMILESCCCC(O)C(C(C)=O)C(=O)OC(C)=O
InChIInChI=1S/C10H16O5/c1-4-5-8(13)9(6(2)11)10(14)15-7(3)12/h8-9,13H,4-5H2,1-3H3
InChIKeySLYCMNBEFOVGAZ-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.44
Rot. Bonds5

About acetyl 2-acetyl-3-hydroxyhexanoate

acetyl 2-acetyl-3-hydroxyhexanoate (PubChem CID 174800593) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is acetyl 2-acetyl-3-hydroxyhexanoate.

Molecular Properties

Compound Nameacetyl 2-acetyl-3-hydroxyhexanoate
PubChem CID174800593
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameacetyl 2-acetyl-3-hydroxyhexanoate
SMILESCCCC(O)C(C(C)=O)C(=O)OC(C)=O
InChIInChI=1S/C10H16O5/c1-4-5-8(13)9(6(2)11)10(14)15-7(3)12/h8-9,13H,4-5H2,1-3H3
InChIKeySLYCMNBEFOVGAZ-UHFFFAOYSA-N
XLogP0.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetyl 2-acetyl-3-hydroxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl 3-hydroxy-2-oxohexanoate;alumane
CID 174378337
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
acetyl 2-acetyldodecanoate
CID 18547339
ethyl acetate;tris(2-methylpentane)
CID 173095703
(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid
CID 139248069
(2S,3S)-2-aminohexan-3-ol
CID 55285025
3-hydroxyhexan-2-one
CID 15525237
acetyl 2-methoxyhexanoate
CID 88548292
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
3-hydroxy-N,N-dimethyl-2-prop-1-en-2-ylhexanamide
CID 12682172
2-propylpentanoyl 2-propylpentanoate
CID 10923624
acetyl 2-acetyl-3-oxobutanoate;yttrium
CID 174647881

Frequently Asked Questions

What is the IUPAC name of acetyl 2-acetyl-3-hydroxyhexanoate?
The IUPAC name of acetyl 2-acetyl-3-hydroxyhexanoate (CID 174800593) is acetyl 2-acetyl-3-hydroxyhexanoate.
What is the SMILES notation for acetyl 2-acetyl-3-hydroxyhexanoate?
The canonical SMILES for acetyl 2-acetyl-3-hydroxyhexanoate is CCCC(O)C(C(C)=O)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-acetyl-3-hydroxyhexanoate?
The InChIKey is SLYCMNBEFOVGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-5-8(13)9(6(2)11)10(14)15-7(3)12/h8-9,13H,4-5H2,1-3H3.
What are the key properties of acetyl 2-acetyl-3-hydroxyhexanoate?
acetyl 2-acetyl-3-hydroxyhexanoate has a molecular weight of 216.23 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-acetyl-3-hydroxyhexanoate is sourced from PubChem (CID 174800593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).