acetic acid;dibutyl oxalate

C12H22O6 — CID 175057200

IUPACacetic acid;dibutyl oxalate
SMILESCC(=O)O.CCCCOC(=O)C(=O)OCCCC
InChIInChI=1S/C10H18O4.C2H4O2/c1-3-5-7-13-9(11)10(12)14-8-6-4-2;1-2(3)4/h3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyCRNRFDYKUPUDBE-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.76
Rot. Bonds6

About acetic acid;dibutyl oxalate

acetic acid;dibutyl oxalate (PubChem CID 175057200) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is acetic acid;dibutyl oxalate.

Molecular Properties

Compound Nameacetic acid;dibutyl oxalate
PubChem CID175057200
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Nameacetic acid;dibutyl oxalate
SMILESCC(=O)O.CCCCOC(=O)C(=O)OCCCC
InChIInChI=1S/C10H18O4.C2H4O2/c1-3-5-7-13-9(11)10(12)14-8-6-4-2;1-2(3)4/h3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyCRNRFDYKUPUDBE-UHFFFAOYSA-N
XLogP1.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

acetic acid;butyl acetate
CID 158450873
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
ditridecyl oxalate
CID 18377796
butyl 2-hydroxyprop-2-enoate
CID 18317140
acetic acid;butyl acetate;ethanol
CID 158061279
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl hydrogen carbonate
CID 157271096
acetic acid;1-butoxybutane
CID 22256220
dibutyl 2,5-dioxohexanedioate
CID 90415648

Frequently Asked Questions

What is the IUPAC name of acetic acid;dibutyl oxalate?
The IUPAC name of acetic acid;dibutyl oxalate (CID 175057200) is acetic acid;dibutyl oxalate.
What is the SMILES notation for acetic acid;dibutyl oxalate?
The canonical SMILES for acetic acid;dibutyl oxalate is CC(=O)O.CCCCOC(=O)C(=O)OCCCC.
What is the InChIKey of acetic acid;dibutyl oxalate?
The InChIKey is CRNRFDYKUPUDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C2H4O2/c1-3-5-7-13-9(11)10(12)14-8-6-4-2;1-2(3)4/h3-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;dibutyl oxalate?
acetic acid;dibutyl oxalate has a molecular weight of 262.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dibutyl oxalate is sourced from PubChem (CID 175057200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).