[2-methyl-2-(propanoyloxymethyl)butyl] propanoate

C12H22O4 — CID 89167745

IUPAC[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
SMILESCCC(=O)OCC(C)(CC)COC(=O)CC
InChIInChI=1S/C12H22O4/c1-5-10(13)15-8-12(4,7-3)9-16-11(14)6-2/h5-9H2,1-4H3
InChIKeyOZPAUHYBSIVQAB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds7

About [2-methyl-2-(propanoyloxymethyl)butyl] propanoate

[2-methyl-2-(propanoyloxymethyl)butyl] propanoate (PubChem CID 89167745) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [2-methyl-2-(propanoyloxymethyl)butyl] propanoate.

Molecular Properties

Compound Name[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
PubChem CID89167745
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
SMILESCCC(=O)OCC(C)(CC)COC(=O)CC
InChIInChI=1S/C12H22O4/c1-5-10(13)15-8-12(4,7-3)9-16-11(14)6-2/h5-9H2,1-4H3
InChIKeyOZPAUHYBSIVQAB-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-chloroacetyl)oxymethyl]-2-methylbutyl] 2-chloroacetate
CID 123591851
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
2,2,2-triaminoethyl propanoate
CID 163440168
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
CID 174818490
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(propanoyloxymethyl)butyl] propanoate?
The IUPAC name of [2-methyl-2-(propanoyloxymethyl)butyl] propanoate (CID 89167745) is [2-methyl-2-(propanoyloxymethyl)butyl] propanoate.
What is the SMILES notation for [2-methyl-2-(propanoyloxymethyl)butyl] propanoate?
The canonical SMILES for [2-methyl-2-(propanoyloxymethyl)butyl] propanoate is CCC(=O)OCC(C)(CC)COC(=O)CC.
What is the InChIKey of [2-methyl-2-(propanoyloxymethyl)butyl] propanoate?
The InChIKey is OZPAUHYBSIVQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-10(13)15-8-12(4,7-3)9-16-11(14)6-2/h5-9H2,1-4H3.
What are the key properties of [2-methyl-2-(propanoyloxymethyl)butyl] propanoate?
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(propanoyloxymethyl)butyl] propanoate is sourced from PubChem (CID 89167745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).