acetyl acetate;hexanedioic acid

C10H16O7 — CID 19911082

IUPACacetyl acetate;hexanedioic acid
SMILESCC(=O)OC(C)=O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C4H6O3/c7-5(8)3-1-2-4-6(9)10;1-3(5)7-4(2)6/h1-4H2,(H,7,8)(H,9,10);1-2H3
InChIKeyGWCPZQLAAJBPMC-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.81
Rot. Bonds5

About acetyl acetate;hexanedioic acid

acetyl acetate;hexanedioic acid (PubChem CID 19911082) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is acetyl acetate;hexanedioic acid.

Molecular Properties

Compound Nameacetyl acetate;hexanedioic acid
PubChem CID19911082
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Nameacetyl acetate;hexanedioic acid
SMILESCC(=O)OC(C)=O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C4H6O3/c7-5(8)3-1-2-4-6(9)10;1-3(5)7-4(2)6/h1-4H2,(H,7,8)(H,9,10);1-2H3
InChIKeyGWCPZQLAAJBPMC-UHFFFAOYSA-N
XLogP0.81
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
hexanedioic acid;propan-2-one
CID 158520683
5-acetyloxypentanoic acid
CID 12642003
methanol;tridecanedioic acid
CID 175511493
hexanoic acid;methyl acetate
CID 174922852
13-acetyloxytridecanoic acid
CID 10084643
22-acetyloxydocosanoic acid
CID 91481566
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;hexanedioic acid?
The IUPAC name of acetyl acetate;hexanedioic acid (CID 19911082) is acetyl acetate;hexanedioic acid.
What is the SMILES notation for acetyl acetate;hexanedioic acid?
The canonical SMILES for acetyl acetate;hexanedioic acid is CC(=O)OC(C)=O.O=C(O)CCCCC(=O)O.
What is the InChIKey of acetyl acetate;hexanedioic acid?
The InChIKey is GWCPZQLAAJBPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C4H6O3/c7-5(8)3-1-2-4-6(9)10;1-3(5)7-4(2)6/h1-4H2,(H,7,8)(H,9,10);1-2H3.
What are the key properties of acetyl acetate;hexanedioic acid?
acetyl acetate;hexanedioic acid has a molecular weight of 248.23 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;hexanedioic acid is sourced from PubChem (CID 19911082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).