propanoyl 2-hydroxy-2-methylpentanoate

C9H16O4 — CID 175004334

IUPACpropanoyl 2-hydroxy-2-methylpentanoate
SMILESCCCC(C)(O)C(=O)OC(=O)CC
InChIInChI=1S/C9H16O4/c1-4-6-9(3,12)8(11)13-7(10)5-2/h12H,4-6H2,1-3H3
InChIKeyIKCMECSYAAIDSK-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.02
Rot. Bonds4

About propanoyl 2-hydroxy-2-methylpentanoate

propanoyl 2-hydroxy-2-methylpentanoate (PubChem CID 175004334) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is propanoyl 2-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namepropanoyl 2-hydroxy-2-methylpentanoate
PubChem CID175004334
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namepropanoyl 2-hydroxy-2-methylpentanoate
SMILESCCCC(C)(O)C(=O)OC(=O)CC
InChIInChI=1S/C9H16O4/c1-4-6-9(3,12)8(11)13-7(10)5-2/h12H,4-6H2,1-3H3
InChIKeyIKCMECSYAAIDSK-UHFFFAOYSA-N
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.02
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

propanoyl 2-hydroxy-2-methylhexanoate
CID 118322734
propanoyl (113C)propanoate
CID 91179573
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
propanoyl 2,2,3,3,3-pentafluoropropanoate
CID 22105194
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
pentyl 2-hydroxy-2-methylhexanoate
CID 118322754
2,3-dihydroxyhexan-3-yl propanoate
CID 139750382
CID 155716432
CID 155716432
(E)-5-hydroxy-4,5-dimethyloct-3-en-2-one
CID 87291753
propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 87738153
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
tert-butyl (2S)-2-amino-2-hydroxypentanoate
CID 172785158

Frequently Asked Questions

What is the IUPAC name of propanoyl 2-hydroxy-2-methylpentanoate?
The IUPAC name of propanoyl 2-hydroxy-2-methylpentanoate (CID 175004334) is propanoyl 2-hydroxy-2-methylpentanoate.
What is the SMILES notation for propanoyl 2-hydroxy-2-methylpentanoate?
The canonical SMILES for propanoyl 2-hydroxy-2-methylpentanoate is CCCC(C)(O)C(=O)OC(=O)CC.
What is the InChIKey of propanoyl 2-hydroxy-2-methylpentanoate?
The InChIKey is IKCMECSYAAIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-6-9(3,12)8(11)13-7(10)5-2/h12H,4-6H2,1-3H3.
What are the key properties of propanoyl 2-hydroxy-2-methylpentanoate?
propanoyl 2-hydroxy-2-methylpentanoate has a molecular weight of 188.22 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2-hydroxy-2-methylpentanoate is sourced from PubChem (CID 175004334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).