acetic acid;butyl acetate;propan-2-yl acetate

C13H26O6 — CID 174840013

IUPACacetic acid;butyl acetate;propan-2-yl acetate
SMILESCC(=O)O.CC(=O)OC(C)C.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C5H10O2.C2H4O2/c1-3-4-5-8-6(2)7;1-4(2)7-5(3)6;1-2(3)4/h3-5H2,1-2H3;4H,1-3H3;1H3,(H,3,4)
InChIKeyJVLDSFDVTLWIOA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.40
Rot. Bonds4

About acetic acid;butyl acetate;propan-2-yl acetate

acetic acid;butyl acetate;propan-2-yl acetate (PubChem CID 174840013) has the molecular formula C13H26O6 and a molecular weight of 278.35 g/mol. Its IUPAC name is acetic acid;butyl acetate;propan-2-yl acetate.

Molecular Properties

Compound Nameacetic acid;butyl acetate;propan-2-yl acetate
PubChem CID174840013
Molecular FormulaC13H26O6
Molecular Weight278.35 g/mol
Exact Mass278.17
IUPAC Nameacetic acid;butyl acetate;propan-2-yl acetate
SMILESCC(=O)O.CC(=O)OC(C)C.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C5H10O2.C2H4O2/c1-3-4-5-8-6(2)7;1-4(2)7-5(3)6;1-2(3)4/h3-5H2,1-2H3;4H,1-3H3;1H3,(H,3,4)
InChIKeyJVLDSFDVTLWIOA-UHFFFAOYSA-N
XLogP2.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;butyl acetate;propan-2-yl acetate 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
acetic acid;butyl acetate;ethanol
CID 158061279
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
butyl acetate;2-methylpropan-1-ol
CID 118093159
acetic acid;octyl acetate
CID 87556300
acetic acid;dibutyl oxalate
CID 175057200
propane;propan-2-yl acetate
CID 23325886
pentan-1-ol;propan-2-yl acetate
CID 88770459
butyl acetate;3-methylbutan-1-ol
CID 160765473
butane-1,4-diol;butyl acetate
CID 87703873

Frequently Asked Questions

What is the IUPAC name of acetic acid;butyl acetate;propan-2-yl acetate?
The IUPAC name of acetic acid;butyl acetate;propan-2-yl acetate (CID 174840013) is acetic acid;butyl acetate;propan-2-yl acetate.
What is the SMILES notation for acetic acid;butyl acetate;propan-2-yl acetate?
The canonical SMILES for acetic acid;butyl acetate;propan-2-yl acetate is CC(=O)O.CC(=O)OC(C)C.CCCCOC(C)=O.
What is the InChIKey of acetic acid;butyl acetate;propan-2-yl acetate?
The InChIKey is JVLDSFDVTLWIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H10O2.C2H4O2/c1-3-4-5-8-6(2)7;1-4(2)7-5(3)6;1-2(3)4/h3-5H2,1-2H3;4H,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;butyl acetate;propan-2-yl acetate?
acetic acid;butyl acetate;propan-2-yl acetate has a molecular weight of 278.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butyl acetate;propan-2-yl acetate is sourced from PubChem (CID 174840013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).