butan-2-one;butyl prop-2-enoate

C11H20O3 — CID 88737685

IUPACbutan-2-one;butyl prop-2-enoate
SMILESC=CC(=O)OCCCC.CCC(C)=O
InChIInChI=1S/C7H12O2.C4H8O/c1-3-5-6-9-7(8)4-2;1-3-4(2)5/h4H,2-3,5-6H2,1H3;3H2,1-2H3
InChIKeyPIHQKUPHZDYLFV-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.50
Rot. Bonds5

About butan-2-one;butyl prop-2-enoate

butan-2-one;butyl prop-2-enoate (PubChem CID 88737685) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is butan-2-one;butyl prop-2-enoate.

Molecular Properties

Compound Namebutan-2-one;butyl prop-2-enoate
PubChem CID88737685
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namebutan-2-one;butyl prop-2-enoate
SMILESC=CC(=O)OCCCC.CCC(C)=O
InChIInChI=1S/C7H12O2.C4H8O/c1-3-5-6-9-7(8)4-2;1-3-4(2)5/h4H,2-3,5-6H2,1H3;3H2,1-2H3
InChIKeyPIHQKUPHZDYLFV-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-2-one;butyl prop-2-enoate 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 prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
butyl prop-2-enoate;ethenyl acetate
CID 23373234
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602

Frequently Asked Questions

What is the IUPAC name of butan-2-one;butyl prop-2-enoate?
The IUPAC name of butan-2-one;butyl prop-2-enoate (CID 88737685) is butan-2-one;butyl prop-2-enoate.
What is the SMILES notation for butan-2-one;butyl prop-2-enoate?
The canonical SMILES for butan-2-one;butyl prop-2-enoate is C=CC(=O)OCCCC.CCC(C)=O.
What is the InChIKey of butan-2-one;butyl prop-2-enoate?
The InChIKey is PIHQKUPHZDYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C4H8O/c1-3-5-6-9-7(8)4-2;1-3-4(2)5/h4H,2-3,5-6H2,1H3;3H2,1-2H3.
What are the key properties of butan-2-one;butyl prop-2-enoate?
butan-2-one;butyl prop-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;butyl prop-2-enoate is sourced from PubChem (CID 88737685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).