methyl (E)-3-(3-oxobutyl)non-2-enoate

C14H24O3 — CID 16750751

IUPACmethyl (E)-3-(3-oxobutyl)non-2-enoate
SMILESCCCCCC/C(=C\C(=O)OC)CCC(C)=O
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-13(10-9-12(2)15)11-14(16)17-3/h11H,4-10H2,1-3H3/b13-11+
InChIKeyXRJUZQBRGQGXMS-ACCUITESSA-N
MW240.34 g/mol
LogP3.43
Rot. Bonds9

About methyl (E)-3-(3-oxobutyl)non-2-enoate

methyl (E)-3-(3-oxobutyl)non-2-enoate (PubChem CID 16750751) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl (E)-3-(3-oxobutyl)non-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-oxobutyl)non-2-enoate
PubChem CID16750751
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl (E)-3-(3-oxobutyl)non-2-enoate
SMILESCCCCCC/C(=C\C(=O)OC)CCC(C)=O
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-13(10-9-12(2)15)11-14(16)17-3/h11H,4-10H2,1-3H3/b13-11+
InChIKeyXRJUZQBRGQGXMS-ACCUITESSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.43
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-oxobutyl)non-2-enoate?
The IUPAC name of methyl (E)-3-(3-oxobutyl)non-2-enoate (CID 16750751) is methyl (E)-3-(3-oxobutyl)non-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-oxobutyl)non-2-enoate?
The canonical SMILES for methyl (E)-3-(3-oxobutyl)non-2-enoate is CCCCCC/C(=C\C(=O)OC)CCC(C)=O.
What is the InChIKey of methyl (E)-3-(3-oxobutyl)non-2-enoate?
The InChIKey is XRJUZQBRGQGXMS-ACCUITESSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-7-8-13(10-9-12(2)15)11-14(16)17-3/h11H,4-10H2,1-3H3/b13-11+.
What are the key properties of methyl (E)-3-(3-oxobutyl)non-2-enoate?
methyl (E)-3-(3-oxobutyl)non-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-oxobutyl)non-2-enoate is sourced from PubChem (CID 16750751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).