butyl (E)-7-methyl-4,8-dioxooct-2-enoate

C13H20O4 — CID 58435697

IUPACbutyl (E)-7-methyl-4,8-dioxooct-2-enoate
SMILESCCCCOC(=O)/C=C/C(=O)CCC(C)C=O
InChIInChI=1S/C13H20O4/c1-3-4-9-17-13(16)8-7-12(15)6-5-11(2)10-14/h7-8,10-11H,3-6,9H2,1-2H3/b8-7+
InChIKeyHZMNLHWBDZESOY-BQYQJAHWSA-N
MW240.30 g/mol
LogP2.07
Rot. Bonds9

About butyl (E)-7-methyl-4,8-dioxooct-2-enoate

butyl (E)-7-methyl-4,8-dioxooct-2-enoate (PubChem CID 58435697) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is butyl (E)-7-methyl-4,8-dioxooct-2-enoate.

Molecular Properties

Compound Namebutyl (E)-7-methyl-4,8-dioxooct-2-enoate
PubChem CID58435697
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namebutyl (E)-7-methyl-4,8-dioxooct-2-enoate
SMILESCCCCOC(=O)/C=C/C(=O)CCC(C)C=O
InChIInChI=1S/C13H20O4/c1-3-4-9-17-13(16)8-7-12(15)6-5-11(2)10-14/h7-8,10-11H,3-6,9H2,1-2H3/b8-7+
InChIKeyHZMNLHWBDZESOY-BQYQJAHWSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (E)-7-methyl-4,8-dioxooct-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

Ethyl (2e,5s)-7-formyl-5-methylocta-2,7-di-enoate
CID 129756389
ethyl (E)-4-formyloxy-4-methyl-7-oxooct-2-enoate
CID 10263761
ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate
CID 10444402
ethyl (Z,5R)-2-[(E)-4-methyl-7-oxohept-3-enyl]-8-oxo-5-prop-1-en-2-ylnon-2-enoate
CID 11325946
(E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid
CID 58435677
butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium
CID 58435696
ethyl (E)-7-methyl-4-oxonon-2-enoate
CID 87412048
methyl (E)-7-methyl-4,5-dioxooct-2-enoate
CID 168141274
ethyl (E)-4-methyl-7-oxohept-2-enoate
CID 10535484
ethyl (E)-6-methyl-7-oxooct-2-enoate
CID 10631821
ethyl (E)-6-methyl-7-oxohept-2-enoate
CID 10655084
ethyl (E)-7,11-dioxoundec-2-enoate
CID 11053769

Frequently Asked Questions

What is the IUPAC name of butyl (E)-7-methyl-4,8-dioxooct-2-enoate?
The IUPAC name of butyl (E)-7-methyl-4,8-dioxooct-2-enoate (CID 58435697) is butyl (E)-7-methyl-4,8-dioxooct-2-enoate.
What is the SMILES notation for butyl (E)-7-methyl-4,8-dioxooct-2-enoate?
The canonical SMILES for butyl (E)-7-methyl-4,8-dioxooct-2-enoate is CCCCOC(=O)/C=C/C(=O)CCC(C)C=O.
What is the InChIKey of butyl (E)-7-methyl-4,8-dioxooct-2-enoate?
The InChIKey is HZMNLHWBDZESOY-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-9-17-13(16)8-7-12(15)6-5-11(2)10-14/h7-8,10-11H,3-6,9H2,1-2H3/b8-7+.
What are the key properties of butyl (E)-7-methyl-4,8-dioxooct-2-enoate?
butyl (E)-7-methyl-4,8-dioxooct-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-7-methyl-4,8-dioxooct-2-enoate is sourced from PubChem (CID 58435697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).