acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane

C19H38O9 — CID 157216906

IUPACacetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane
SMILESC.CC(=O)OC(C)=O.CC(=O)OCC(C)(C)COC(C)=O.CC(C)(CO)CO
InChIInChI=1S/C9H16O4.C5H12O2.C4H6O3.CH4/c1-7(10)12-5-9(3,4)6-13-8(2)11;1-5(2,3-6)4-7;1-3(5)7-4(2)6;/h5-6H2,1-4H3;6-7H,3-4H2,1-2H3;1-2H3;1H4
InChIKeyASNIVBMVOHSOER-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.87
Rot. Bonds6

About acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane

acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane (PubChem CID 157216906) has the molecular formula C19H38O9 and a molecular weight of 410.50 g/mol. Its IUPAC name is acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane.

Molecular Properties

Compound Nameacetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane
PubChem CID157216906
Molecular FormulaC19H38O9
Molecular Weight410.50 g/mol
Exact Mass410.25
IUPAC Nameacetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane
SMILESC.CC(=O)OC(C)=O.CC(=O)OCC(C)(C)COC(C)=O.CC(C)(CO)CO
InChIInChI=1S/C9H16O4.C5H12O2.C4H6O3.CH4/c1-7(10)12-5-9(3,4)6-13-8(2)11;1-5(2,3-6)4-7;1-3(5)7-4(2)6;/h5-6H2,1-4H3;6-7H,3-4H2,1-2H3;1-2H3;1H4
InChIKeyASNIVBMVOHSOER-UHFFFAOYSA-N
XLogP1.87
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
CID 13356615
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523
[2-(acetyloxymethyl)-2-methyl-3-oxopentyl] acetate
CID 122525361
2,2-dimethylpropyl acetate
CID 13552
2,2,4-trimethylpent-4-enyl acetate
CID 15738243
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
[2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate
CID 177417349
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
CID 21116186
acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate
CID 158119502

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane?
The IUPAC name of acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane (CID 157216906) is acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane.
What is the SMILES notation for acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane?
The canonical SMILES for acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane is C.CC(=O)OC(C)=O.CC(=O)OCC(C)(C)COC(C)=O.CC(C)(CO)CO.
What is the InChIKey of acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane?
The InChIKey is ASNIVBMVOHSOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C5H12O2.C4H6O3.CH4/c1-7(10)12-5-9(3,4)6-13-8(2)11;1-5(2,3-6)4-7;1-3(5)7-4(2)6;/h5-6H2,1-4H3;6-7H,3-4H2,1-2H3;1-2H3;1H4.
What are the key properties of acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane?
acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane has a molecular weight of 410.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane is sourced from PubChem (CID 157216906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).