butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

C10H18O5 — CID 89389341

IUPACbutyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCCCCOC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C10H18O5/c1-4-5-6-15-9(13)10(3,14)8(12)7(2)11/h7,11,14H,4-6H2,1-3H3
InChIKeyBIIMOPFNRSQJTP-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.03
Rot. Bonds6

About butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (PubChem CID 89389341) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Namebutyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
PubChem CID89389341
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namebutyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCCCCOC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C10H18O5/c1-4-5-6-15-9(13)10(3,14)8(12)7(2)11/h7,11,14H,4-6H2,1-3H3
InChIKeyBIIMOPFNRSQJTP-UHFFFAOYSA-N
XLogP0.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The IUPAC name of butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (CID 89389341) is butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.
What is the SMILES notation for butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The canonical SMILES for butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is CCCCOC(=O)C(C)(O)C(=O)C(C)O.
What is the InChIKey of butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The InChIKey is BIIMOPFNRSQJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-5-6-15-9(13)10(3,14)8(12)7(2)11/h7,11,14H,4-6H2,1-3H3.
What are the key properties of butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate has a molecular weight of 218.25 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is sourced from PubChem (CID 89389341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).