butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate

C23H48O9 — CID 174569464

IUPACbutan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate
SMILESCCC(C)=O.CCCCOC(C)=O.CCCOC(C)=O.CCOC(C)=O.COCC(C)O
InChIInChI=1S/C6H12O2.C5H10O2.C4H10O2.C4H8O2.C4H8O/c1-3-4-5-8-6(2)7;1-3-4-7-5(2)6;1-4(5)3-6-2;1-3-6-4(2)5;1-3-4(2)5/h3-5H2,1-2H3;3-4H2,1-2H3;4-5H,3H2,1-2H3;3H2,1-2H3;3H2,1-2H3
InChIKeyJVAHDVVGXHWAQT-UHFFFAOYSA-N
MW468.63 g/mol
LogP3.88
Rot. Bonds9

About butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate

butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate (PubChem CID 174569464) has the molecular formula C23H48O9 and a molecular weight of 468.63 g/mol. Its IUPAC name is butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate.

Molecular Properties

Compound Namebutan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate
PubChem CID174569464
Molecular FormulaC23H48O9
Molecular Weight468.63 g/mol
Exact Mass468.33
IUPAC Namebutan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate
SMILESCCC(C)=O.CCCCOC(C)=O.CCCOC(C)=O.CCOC(C)=O.COCC(C)O
InChIInChI=1S/C6H12O2.C5H10O2.C4H10O2.C4H8O2.C4H8O/c1-3-4-5-8-6(2)7;1-3-4-7-5(2)6;1-4(5)3-6-2;1-3-6-4(2)5;1-3-4(2)5/h3-5H2,1-2H3;3-4H2,1-2H3;4-5H,3H2,1-2H3;3H2,1-2H3;3H2,1-2H3
InChIKeyJVAHDVVGXHWAQT-UHFFFAOYSA-N
XLogP3.88
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate?
The IUPAC name of butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate (CID 174569464) is butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate.
What is the SMILES notation for butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate?
The canonical SMILES for butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate is CCC(C)=O.CCCCOC(C)=O.CCCOC(C)=O.CCOC(C)=O.COCC(C)O.
What is the InChIKey of butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate?
The InChIKey is JVAHDVVGXHWAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H10O2.C4H10O2.C4H8O2.C4H8O/c1-3-4-5-8-6(2)7;1-3-4-7-5(2)6;1-4(5)3-6-2;1-3-6-4(2)5;1-3-4(2)5/h3-5H2,1-2H3;3-4H2,1-2H3;4-5H,3H2,1-2H3;3H2,1-2H3;3H2,1-2H3.
What are the key properties of butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate?
butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate has a molecular weight of 468.63 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate is sourced from PubChem (CID 174569464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).