acetyl 2-hydroxy-2,3-dimethylpentanoate

C9H16O4 — CID 174617491

IUPACacetyl 2-hydroxy-2,3-dimethylpentanoate
SMILESCCC(C)C(C)(O)C(=O)OC(C)=O
InChIInChI=1S/C9H16O4/c1-5-6(2)9(4,12)8(11)13-7(3)10/h6,12H,5H2,1-4H3
InChIKeyOBKSGBRANBVTEM-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.87
Rot. Bonds3

About acetyl 2-hydroxy-2,3-dimethylpentanoate

acetyl 2-hydroxy-2,3-dimethylpentanoate (PubChem CID 174617491) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is acetyl 2-hydroxy-2,3-dimethylpentanoate.

Molecular Properties

Compound Nameacetyl 2-hydroxy-2,3-dimethylpentanoate
PubChem CID174617491
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameacetyl 2-hydroxy-2,3-dimethylpentanoate
SMILESCCC(C)C(C)(O)C(=O)OC(C)=O
InChIInChI=1S/C9H16O4/c1-5-6(2)9(4,12)8(11)13-7(3)10/h6,12H,5H2,1-4H3
InChIKeyOBKSGBRANBVTEM-UHFFFAOYSA-N
XLogP0.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetyl 2,2,3-trimethylpentanoate
CID 138692448
2-hydroxypropyl 2-hydroxy-2,3-dimethylpentanoate
CID 90020250
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
acetyl 2,2-di(propan-2-yloxy)propanoate;alumane
CID 174256381
1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
CID 118967880
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
ethyl 2-ethyl-2-hydroxy-3-methylpentanoate
CID 79298792
3,3-dimethylbutan-2-yloxycarbonyl acetate
CID 12601439
3,3-dimethylpentan-2-yl acetate
CID 55253134
ethyl 2-ethoxy-2,3-dimethylpentanoate
CID 140976070

Frequently Asked Questions

What is the IUPAC name of acetyl 2-hydroxy-2,3-dimethylpentanoate?
The IUPAC name of acetyl 2-hydroxy-2,3-dimethylpentanoate (CID 174617491) is acetyl 2-hydroxy-2,3-dimethylpentanoate.
What is the SMILES notation for acetyl 2-hydroxy-2,3-dimethylpentanoate?
The canonical SMILES for acetyl 2-hydroxy-2,3-dimethylpentanoate is CCC(C)C(C)(O)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-hydroxy-2,3-dimethylpentanoate?
The InChIKey is OBKSGBRANBVTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-6(2)9(4,12)8(11)13-7(3)10/h6,12H,5H2,1-4H3.
What are the key properties of acetyl 2-hydroxy-2,3-dimethylpentanoate?
acetyl 2-hydroxy-2,3-dimethylpentanoate has a molecular weight of 188.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-hydroxy-2,3-dimethylpentanoate is sourced from PubChem (CID 174617491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).