acetic acid;butyl acetate;ethanol

C10H22O5 — CID 158061279

IUPACacetic acid;butyl acetate;ethanol
SMILESCC(=O)O.CCCCOC(C)=O.CCO
InChIInChI=1S/C6H12O2.C2H4O2.C2H6O/c1-3-4-5-8-6(2)7;1-2(3)4;1-2-3/h3-5H2,1-2H3;1H3,(H,3,4);3H,2H2,1H3
InChIKeyFKRHBPWQTOZYKW-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.44
Rot. Bonds3

About acetic acid;butyl acetate;ethanol

acetic acid;butyl acetate;ethanol (PubChem CID 158061279) has the molecular formula C10H22O5 and a molecular weight of 222.28 g/mol. Its IUPAC name is acetic acid;butyl acetate;ethanol.

Molecular Properties

Compound Nameacetic acid;butyl acetate;ethanol
PubChem CID158061279
Molecular FormulaC10H22O5
Molecular Weight222.28 g/mol
Exact Mass222.15
IUPAC Nameacetic acid;butyl acetate;ethanol
SMILESCC(=O)O.CCCCOC(C)=O.CCO
InChIInChI=1S/C6H12O2.C2H4O2.C2H6O/c1-3-4-5-8-6(2)7;1-2(3)4;1-2-3/h3-5H2,1-2H3;1H3,(H,3,4);3H,2H2,1H3
InChIKeyFKRHBPWQTOZYKW-UHFFFAOYSA-N
XLogP1.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;butyl acetate;ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;butyl acetate
CID 158450873
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
ethanol;hexadecyl acetate
CID 87919670
butane-1,4-diol;butyl acetate
CID 87703873
acetic acid;octyl acetate
CID 87556300
butyl acetate;2-methylpropan-1-ol
CID 118093159
acetic acid;butyl acetate;propan-2-yl acetate
CID 174840013
acetic acid;dibutyl oxalate
CID 175057200
2-acetyloxyethyl acetate;hexane
CID 137406148
butan-1-ol;4-hydroxybutyl acetate
CID 141004053

Frequently Asked Questions

What is the IUPAC name of acetic acid;butyl acetate;ethanol?
The IUPAC name of acetic acid;butyl acetate;ethanol (CID 158061279) is acetic acid;butyl acetate;ethanol.
What is the SMILES notation for acetic acid;butyl acetate;ethanol?
The canonical SMILES for acetic acid;butyl acetate;ethanol is CC(=O)O.CCCCOC(C)=O.CCO.
What is the InChIKey of acetic acid;butyl acetate;ethanol?
The InChIKey is FKRHBPWQTOZYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C2H4O2.C2H6O/c1-3-4-5-8-6(2)7;1-2(3)4;1-2-3/h3-5H2,1-2H3;1H3,(H,3,4);3H,2H2,1H3.
What are the key properties of acetic acid;butyl acetate;ethanol?
acetic acid;butyl acetate;ethanol has a molecular weight of 222.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butyl acetate;ethanol is sourced from PubChem (CID 158061279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).