[3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

C12H22O5 — CID 87948825

IUPAC[3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCOCC(COC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C12H22O5/c1-8(2)11(13)16-7-10(6-15-5)17-12(14)9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyDMNBMWFKMPXSTJ-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.40
Rot. Bonds7

About [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

[3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (PubChem CID 87948825) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
PubChem CID87948825
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCOCC(COC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C12H22O5/c1-8(2)11(13)16-7-10(6-15-5)17-12(14)9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyDMNBMWFKMPXSTJ-UHFFFAOYSA-N
XLogP1.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The IUPAC name of [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (CID 87948825) is [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.
What is the SMILES notation for [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The canonical SMILES for [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is COCC(COC(=O)C(C)C)OC(=O)C(C)C.
What is the InChIKey of [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The InChIKey is DMNBMWFKMPXSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-8(2)11(13)16-7-10(6-15-5)17-12(14)9(3)4/h8-10H,6-7H2,1-5H3.
What are the key properties of [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
[3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate has a molecular weight of 246.30 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is sourced from PubChem (CID 87948825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).