acetic acid;butyl acetate

C14H28O6 — CID 158450873

IUPACacetic acid;butyl acetate
SMILESCC(=O)O.CCCCOC(C)=O.CCCCOC(C)=O
InChIInChI=1S/2C6H12O2.C2H4O2/c2*1-3-4-5-8-6(2)7;1-2(3)4/h2*3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyHDYSHSDGEHTYTC-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.79
Rot. Bonds6

About acetic acid;butyl acetate

acetic acid;butyl acetate (PubChem CID 158450873) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is acetic acid;butyl acetate.

Molecular Properties

Compound Nameacetic acid;butyl acetate
PubChem CID158450873
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Nameacetic acid;butyl acetate
SMILESCC(=O)O.CCCCOC(C)=O.CCCCOC(C)=O
InChIInChI=1S/2C6H12O2.C2H4O2/c2*1-3-4-5-8-6(2)7;1-2(3)4/h2*3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyHDYSHSDGEHTYTC-UHFFFAOYSA-N
XLogP2.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;butyl acetate?
The IUPAC name of acetic acid;butyl acetate (CID 158450873) is acetic acid;butyl acetate.
What is the SMILES notation for acetic acid;butyl acetate?
The canonical SMILES for acetic acid;butyl acetate is CC(=O)O.CCCCOC(C)=O.CCCCOC(C)=O.
What is the InChIKey of acetic acid;butyl acetate?
The InChIKey is HDYSHSDGEHTYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2.C2H4O2/c2*1-3-4-5-8-6(2)7;1-2(3)4/h2*3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;butyl acetate?
acetic acid;butyl acetate has a molecular weight of 292.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butyl acetate is sourced from PubChem (CID 158450873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).