2-methylpropoxymethyl 2,2-dimethylbutanoate

C11H22O3 — CID 59445769

IUPAC2-methylpropoxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOCC(C)C
InChIInChI=1S/C11H22O3/c1-6-11(4,5)10(12)14-8-13-7-9(2)3/h9H,6-8H2,1-5H3
InChIKeyXJVNETSNZDJYLR-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.60
Rot. Bonds6

About 2-methylpropoxymethyl 2,2-dimethylbutanoate

2-methylpropoxymethyl 2,2-dimethylbutanoate (PubChem CID 59445769) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2-methylpropoxymethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-methylpropoxymethyl 2,2-dimethylbutanoate
PubChem CID59445769
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2-methylpropoxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOCC(C)C
InChIInChI=1S/C11H22O3/c1-6-11(4,5)10(12)14-8-13-7-9(2)3/h9H,6-8H2,1-5H3
InChIKeyXJVNETSNZDJYLR-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxymethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-methylpropoxymethyl 2,2-dimethylbutanoate (CID 59445769) is 2-methylpropoxymethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-methylpropoxymethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-methylpropoxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCOCC(C)C.
What is the InChIKey of 2-methylpropoxymethyl 2,2-dimethylbutanoate?
The InChIKey is XJVNETSNZDJYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-6-11(4,5)10(12)14-8-13-7-9(2)3/h9H,6-8H2,1-5H3.
What are the key properties of 2-methylpropoxymethyl 2,2-dimethylbutanoate?
2-methylpropoxymethyl 2,2-dimethylbutanoate has a molecular weight of 202.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59445769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).