(3-acetyloxy-2,2-dimethylpropyl) propanoate

C10H18O4 — CID 20633683

IUPAC(3-acetyloxy-2,2-dimethylpropyl) propanoate
SMILESCCC(=O)OCC(C)(C)COC(C)=O
InChIInChI=1S/C10H18O4/c1-5-9(12)14-7-10(3,4)6-13-8(2)11/h5-7H2,1-4H3
InChIKeyBRHHVIYARRPPEP-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds5

About (3-acetyloxy-2,2-dimethylpropyl) propanoate

(3-acetyloxy-2,2-dimethylpropyl) propanoate (PubChem CID 20633683) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3-acetyloxy-2,2-dimethylpropyl) propanoate.

Molecular Properties

Compound Name(3-acetyloxy-2,2-dimethylpropyl) propanoate
PubChem CID20633683
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(3-acetyloxy-2,2-dimethylpropyl) propanoate
SMILESCCC(=O)OCC(C)(C)COC(C)=O
InChIInChI=1S/C10H18O4/c1-5-9(12)14-7-10(3,4)6-13-8(2)11/h5-7H2,1-4H3
InChIKeyBRHHVIYARRPPEP-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane
CID 157216906
[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
CID 13356615
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
2,2,2-triaminoethyl propanoate
CID 163440168
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
CID 174818490
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
[2-(acetyloxymethyl)-2-methyl-3-oxopentyl] acetate
CID 122525361
2,2-dimethylpropyl acetate
CID 13552
2,2,4-trimethylpent-4-enyl acetate
CID 15738243
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2,2-dimethylpropyl) propanoate?
The IUPAC name of (3-acetyloxy-2,2-dimethylpropyl) propanoate (CID 20633683) is (3-acetyloxy-2,2-dimethylpropyl) propanoate.
What is the SMILES notation for (3-acetyloxy-2,2-dimethylpropyl) propanoate?
The canonical SMILES for (3-acetyloxy-2,2-dimethylpropyl) propanoate is CCC(=O)OCC(C)(C)COC(C)=O.
What is the InChIKey of (3-acetyloxy-2,2-dimethylpropyl) propanoate?
The InChIKey is BRHHVIYARRPPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-9(12)14-7-10(3,4)6-13-8(2)11/h5-7H2,1-4H3.
What are the key properties of (3-acetyloxy-2,2-dimethylpropyl) propanoate?
(3-acetyloxy-2,2-dimethylpropyl) propanoate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2,2-dimethylpropyl) propanoate is sourced from PubChem (CID 20633683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).