2-butan-2-yloxycarbonyl-3-methylbutanoic acid

C10H18O4 — CID 87093437

IUPAC2-butan-2-yloxycarbonyl-3-methylbutanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C10H18O4/c1-5-7(4)14-10(13)8(6(2)3)9(11)12/h6-8H,5H2,1-4H3,(H,11,12)
InChIKeyMYPSUDDUADZVNY-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.68
Rot. Bonds5

About 2-butan-2-yloxycarbonyl-3-methylbutanoic acid

2-butan-2-yloxycarbonyl-3-methylbutanoic acid (PubChem CID 87093437) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-methylbutanoic acid
PubChem CID87093437
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-butan-2-yloxycarbonyl-3-methylbutanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C10H18O4/c1-5-7(4)14-10(13)8(6(2)3)9(11)12/h6-8H,5H2,1-4H3,(H,11,12)
InChIKeyMYPSUDDUADZVNY-UHFFFAOYSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butan-2-yloxycarbonyl-3-methylbutanoic 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

2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid
CID 88667678
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-chloropropanoate
CID 519977
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
CID 87244270

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-methylbutanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-methylbutanoic acid (CID 87093437) is 2-butan-2-yloxycarbonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-methylbutanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-methylbutanoic acid is CCC(C)OC(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-methylbutanoic acid?
The InChIKey is MYPSUDDUADZVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-7(4)14-10(13)8(6(2)3)9(11)12/h6-8H,5H2,1-4H3,(H,11,12).
What are the key properties of 2-butan-2-yloxycarbonyl-3-methylbutanoic acid?
2-butan-2-yloxycarbonyl-3-methylbutanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-methylbutanoic acid is sourced from PubChem (CID 87093437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).