3-methylbutanoyl 3,3-dimethylbutanoate

C11H20O3 — CID 88822911

IUPAC3-methylbutanoyl 3,3-dimethylbutanoate
SMILESCC(C)CC(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C11H20O3/c1-8(2)6-9(12)14-10(13)7-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyHPBMSIPNXHSQRA-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.54
Rot. Bonds3

About 3-methylbutanoyl 3,3-dimethylbutanoate

3-methylbutanoyl 3,3-dimethylbutanoate (PubChem CID 88822911) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-methylbutanoyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name3-methylbutanoyl 3,3-dimethylbutanoate
PubChem CID88822911
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-methylbutanoyl 3,3-dimethylbutanoate
SMILESCC(C)CC(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C11H20O3/c1-8(2)6-9(12)14-10(13)7-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyHPBMSIPNXHSQRA-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.54
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

2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 87570352
3-methylbutanoyl 2-methylbutanoate
CID 87157626
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
2-oxopropanoyl 3,3-dimethylbutanoate;scandium
CID 174961695
1-iodoethyl 3,3-dimethylbutanoate
CID 18929064
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
sulfanyl 3-methylbutanoate
CID 22000008
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
CID 54039379
3-methylbutaneperoxoic acid;hydrate
CID 174845588
(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid
CID 15564984
calcium;hydride;3-methylbutaneperoxoic acid
CID 174798211

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl 3,3-dimethylbutanoate?
The IUPAC name of 3-methylbutanoyl 3,3-dimethylbutanoate (CID 88822911) is 3-methylbutanoyl 3,3-dimethylbutanoate.
What is the SMILES notation for 3-methylbutanoyl 3,3-dimethylbutanoate?
The canonical SMILES for 3-methylbutanoyl 3,3-dimethylbutanoate is CC(C)CC(=O)OC(=O)CC(C)(C)C.
What is the InChIKey of 3-methylbutanoyl 3,3-dimethylbutanoate?
The InChIKey is HPBMSIPNXHSQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)6-9(12)14-10(13)7-11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 3-methylbutanoyl 3,3-dimethylbutanoate?
3-methylbutanoyl 3,3-dimethylbutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl 3,3-dimethylbutanoate is sourced from PubChem (CID 88822911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).