acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate

C12H20O10 — CID 158119502

IUPACacetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate
SMILESCC(=O)OC(C)=O.CC(=O)OCO.CC(=O)OCOC(C)=O
InChIInChI=1S/C5H8O4.C4H6O3.C3H6O3/c1-4(6)8-3-9-5(2)7;1-3(5)7-4(2)6;1-3(5)6-2-4/h3H2,1-2H3;1-2H3;4H,2H2,1H3
InChIKeyFRKVENIBJBDBCV-UHFFFAOYSA-N
MW324.28 g/mol
LogP-0.33
Rot. Bonds3

About acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate

acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate (PubChem CID 158119502) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate.

Molecular Properties

Compound Nameacetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate
PubChem CID158119502
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Nameacetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate
SMILESCC(=O)OC(C)=O.CC(=O)OCO.CC(=O)OCOC(C)=O
InChIInChI=1S/C5H8O4.C4H6O3.C3H6O3/c1-4(6)8-3-9-5(2)7;1-3(5)7-4(2)6;1-3(5)6-2-4/h3H2,1-2H3;1-2H3;4H,2H2,1H3
InChIKeyFRKVENIBJBDBCV-UHFFFAOYSA-N
XLogP-0.33
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

acetyloxymethyl acetate;azane
CID 172795061
acetic acid;acetyloxymethyl acetate
CID 175421869
bis(acetyloxymethyl) propanedioate
CID 59124845
hydroxymethoxymethoxymethyl acetate
CID 23591688
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
acetyloxymethoxymethanedithioic acid
CID 175203705
acetyloxymethyl 4-oxopentanoate
CID 88539026
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;carbanide;gold
CID 87857087
acetyl acetate;zinc;dihydrate
CID 174593639

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate?
The IUPAC name of acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate (CID 158119502) is acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate.
What is the SMILES notation for acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate?
The canonical SMILES for acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate is CC(=O)OC(C)=O.CC(=O)OCO.CC(=O)OCOC(C)=O.
What is the InChIKey of acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate?
The InChIKey is FRKVENIBJBDBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.C4H6O3.C3H6O3/c1-4(6)8-3-9-5(2)7;1-3(5)7-4(2)6;1-3(5)6-2-4/h3H2,1-2H3;1-2H3;4H,2H2,1H3.
What are the key properties of acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate?
acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate has a molecular weight of 324.28 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate is sourced from PubChem (CID 158119502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).