butan-2-one;butyl acetate;4-methylpentan-2-one

C16H32O4 — CID 165016573

IUPACbutan-2-one;butyl acetate;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.CCC(C)=O.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C6H12O.C4H8O/c1-3-4-5-8-6(2)7;1-5(2)4-6(3)7;1-3-4(2)5/h3-5H2,1-2H3;5H,4H2,1-3H3;3H2,1-2H3
InChIKeyKNAXSUVXGSOAQZ-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.96
Rot. Bonds6

About butan-2-one;butyl acetate;4-methylpentan-2-one

butan-2-one;butyl acetate;4-methylpentan-2-one (PubChem CID 165016573) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is butan-2-one;butyl acetate;4-methylpentan-2-one.

Molecular Properties

Compound Namebutan-2-one;butyl acetate;4-methylpentan-2-one
PubChem CID165016573
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Namebutan-2-one;butyl acetate;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.CCC(C)=O.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C6H12O.C4H8O/c1-3-4-5-8-6(2)7;1-5(2)4-6(3)7;1-3-4(2)5/h3-5H2,1-2H3;5H,4H2,1-3H3;3H2,1-2H3
InChIKeyKNAXSUVXGSOAQZ-UHFFFAOYSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 159701402
CID 159328585
CID 159328585
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CID 87429945
butyl acetate;3-methylbutan-1-ol
CID 160765473
acetic acid;butyl acetate
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butyl acetate;butyl propanoate
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butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate
CID 174569464
butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane
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dibutyl 2-(2-oxopropyl)propanedioate
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Frequently Asked Questions

What is the IUPAC name of butan-2-one;butyl acetate;4-methylpentan-2-one?
The IUPAC name of butan-2-one;butyl acetate;4-methylpentan-2-one (CID 165016573) is butan-2-one;butyl acetate;4-methylpentan-2-one.
What is the SMILES notation for butan-2-one;butyl acetate;4-methylpentan-2-one?
The canonical SMILES for butan-2-one;butyl acetate;4-methylpentan-2-one is CC(=O)CC(C)C.CCC(C)=O.CCCCOC(C)=O.
What is the InChIKey of butan-2-one;butyl acetate;4-methylpentan-2-one?
The InChIKey is KNAXSUVXGSOAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C6H12O.C4H8O/c1-3-4-5-8-6(2)7;1-5(2)4-6(3)7;1-3-4(2)5/h3-5H2,1-2H3;5H,4H2,1-3H3;3H2,1-2H3.
What are the key properties of butan-2-one;butyl acetate;4-methylpentan-2-one?
butan-2-one;butyl acetate;4-methylpentan-2-one has a molecular weight of 288.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;butyl acetate;4-methylpentan-2-one is sourced from PubChem (CID 165016573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).