3-methylbutanoyl 2-methylbutanoate

C10H18O3 — CID 87157626

IUPAC3-methylbutanoyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(=O)CC(C)C
InChIInChI=1S/C10H18O3/c1-5-8(4)10(12)13-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyBDTNBKHMASIRIB-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.15
Rot. Bonds4

About 3-methylbutanoyl 2-methylbutanoate

3-methylbutanoyl 2-methylbutanoate (PubChem CID 87157626) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-methylbutanoyl 2-methylbutanoate.

Molecular Properties

Compound Name3-methylbutanoyl 2-methylbutanoate
PubChem CID87157626
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-methylbutanoyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(=O)CC(C)C
InChIInChI=1S/C10H18O3/c1-5-8(4)10(12)13-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyBDTNBKHMASIRIB-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutanoyl 2-methylbutaneperoxoate
CID 155389619
[2-(methylamino)acetyl] (2S)-2-methylbutanoate
CID 175881617
2-hydroxybutyl 3-methylbutanoate
CID 23057192
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2,5-dimethylheptan-4-one
CID 12580686
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
ethane;ethyl 2-methylbutanoate
CID 144747106
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
CID 158543968
3-methylbutanoyl 2-methylpentaneperoxoate
CID 155389709

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl 2-methylbutanoate?
The IUPAC name of 3-methylbutanoyl 2-methylbutanoate (CID 87157626) is 3-methylbutanoyl 2-methylbutanoate.
What is the SMILES notation for 3-methylbutanoyl 2-methylbutanoate?
The canonical SMILES for 3-methylbutanoyl 2-methylbutanoate is CCC(C)C(=O)OC(=O)CC(C)C.
What is the InChIKey of 3-methylbutanoyl 2-methylbutanoate?
The InChIKey is BDTNBKHMASIRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-8(4)10(12)13-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-methylbutanoyl 2-methylbutanoate?
3-methylbutanoyl 2-methylbutanoate has a molecular weight of 186.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl 2-methylbutanoate is sourced from PubChem (CID 87157626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).