acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)

C42H68O19 — CID 162122865

IUPACacetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
SMILESCC(=O)OC(=O)CCCCCCCCC(=O)OC(C)=O.CC(=O)OC(=O)CCCCCCCCC(=O)OC(C)=O.CC(=O)OC(C)=O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C14H22O6.C10H18O4.C4H6O3/c2*1-11(15)19-13(17)9-7-5-3-4-6-8-10-14(18)20-12(2)16;11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-3(5)7-4(2)6/h2*3-10H2,1-2H3;1-8H2,(H,11,12)(H,13,14);1-2H3
InChIKeyZHQIDXULUYQFMU-UHFFFAOYSA-N
MW876.99 g/mol
LogP6.95
Rot. Bonds27

About acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)

acetyl acetate;decanedioic acid;bis(diacetyl decanedioate) (PubChem CID 162122865) has the molecular formula C42H68O19 and a molecular weight of 876.99 g/mol. Its IUPAC name is acetyl acetate;decanedioic acid;bis(diacetyl decanedioate).

Molecular Properties

Compound Nameacetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
PubChem CID162122865
Molecular FormulaC42H68O19
Molecular Weight876.99 g/mol
Exact Mass876.44
IUPAC Nameacetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
SMILESCC(=O)OC(=O)CCCCCCCCC(=O)OC(C)=O.CC(=O)OC(=O)CCCCCCCCC(=O)OC(C)=O.CC(=O)OC(C)=O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C14H22O6.C10H18O4.C4H6O3/c2*1-11(15)19-13(17)9-7-5-3-4-6-8-10-14(18)20-12(2)16;11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-3(5)7-4(2)6/h2*3-10H2,1-2H3;1-8H2,(H,11,12)(H,13,14);1-2H3
InChIKeyZHQIDXULUYQFMU-UHFFFAOYSA-N
XLogP6.95
TPSA291.45 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.99
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;hexanedioic acid
CID 19911082
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
9-[2-(8-carboxyoctanoyloxy)-2-oxoacetyl]oxy-9-oxononanoic acid
CID 175494360
acetyl dodecanoate;azane
CID 174531393
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
CID 175232366
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)?
The IUPAC name of acetyl acetate;decanedioic acid;bis(diacetyl decanedioate) (CID 162122865) is acetyl acetate;decanedioic acid;bis(diacetyl decanedioate).
What is the SMILES notation for acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)?
The canonical SMILES for acetyl acetate;decanedioic acid;bis(diacetyl decanedioate) is CC(=O)OC(=O)CCCCCCCCC(=O)OC(C)=O.CC(=O)OC(=O)CCCCCCCCC(=O)OC(C)=O.CC(=O)OC(C)=O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)?
The InChIKey is ZHQIDXULUYQFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O6.C10H18O4.C4H6O3/c2*1-11(15)19-13(17)9-7-5-3-4-6-8-10-14(18)20-12(2)16;11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-3(5)7-4(2)6/h2*3-10H2,1-2H3;1-8H2,(H,11,12)(H,13,14);1-2H3.
What are the key properties of acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)?
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate) has a molecular weight of 876.99 g/mol, XLogP of 6.95, 27 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;decanedioic acid;bis(diacetyl decanedioate) is sourced from PubChem (CID 162122865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).