5-butoxy-4-methyl-5-oxopentanoic acid

C10H18O4 — CID 89400293

IUPAC5-butoxy-4-methyl-5-oxopentanoic acid
SMILESCCCCOC(=O)C(C)CCC(=O)O
InChIInChI=1S/C10H18O4/c1-3-4-7-14-10(13)8(2)5-6-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyOBZAPJFJXOTVJD-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.83
Rot. Bonds7

About 5-butoxy-4-methyl-5-oxopentanoic acid

5-butoxy-4-methyl-5-oxopentanoic acid (PubChem CID 89400293) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 5-butoxy-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-butoxy-4-methyl-5-oxopentanoic acid
PubChem CID89400293
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name5-butoxy-4-methyl-5-oxopentanoic acid
SMILESCCCCOC(=O)C(C)CCC(=O)O
InChIInChI=1S/C10H18O4/c1-3-4-7-14-10(13)8(2)5-6-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyOBZAPJFJXOTVJD-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-butoxy-4-methyl-5-oxopentanoic acid 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

butyl 2-methyloctanoate
CID 54180722
(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 118070435
(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid
CID 126702215
butanoic acid;butyl 2-hydroxypropanoate
CID 87633857
dibutyl 2-methyldodecanedioate
CID 87116818
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
CID 173163104
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
propyl 2-methylhexanoate
CID 15464658

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-4-methyl-5-oxopentanoic acid?
The IUPAC name of 5-butoxy-4-methyl-5-oxopentanoic acid (CID 89400293) is 5-butoxy-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-butoxy-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-butoxy-4-methyl-5-oxopentanoic acid is CCCCOC(=O)C(C)CCC(=O)O.
What is the InChIKey of 5-butoxy-4-methyl-5-oxopentanoic acid?
The InChIKey is OBZAPJFJXOTVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-4-7-14-10(13)8(2)5-6-9(11)12/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 5-butoxy-4-methyl-5-oxopentanoic acid?
5-butoxy-4-methyl-5-oxopentanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 89400293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).