(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one

C15H20O2 — CID 102148761

IUPAC(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one
SMILESCCCCOCC(=O)/C=C/c1ccccc1C
InChIInChI=1S/C15H20O2/c1-3-4-11-17-12-15(16)10-9-14-8-6-5-7-13(14)2/h5-10H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyLRQCPJRWAWNAFQ-MDZDMXLPSA-N
MW232.32 g/mol
LogP3.39
Rot. Bonds7

About (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one

(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one (PubChem CID 102148761) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one
PubChem CID102148761
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one
SMILESCCCCOCC(=O)/C=C/c1ccccc1C
InChIInChI=1S/C15H20O2/c1-3-4-11-17-12-15(16)10-9-14-8-6-5-7-13(14)2/h5-10H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyLRQCPJRWAWNAFQ-MDZDMXLPSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-[(E)-hex-1-enyl]-2-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one (CID 102148761) is (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one is CCCCOCC(=O)/C=C/c1ccccc1C.
What is the InChIKey of (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one?
The InChIKey is LRQCPJRWAWNAFQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-11-17-12-15(16)10-9-14-8-6-5-7-13(14)2/h5-10H,3-4,11-12H2,1-2H3/b10-9+.
What are the key properties of (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one?
(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 102148761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).