methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate

C15H24O3 — CID 11032367

IUPACmethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
SMILESCOC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h7,9,14H,6,8,10H2,1-5H3/b12-9+
InChIKeyBSTPZJQNOMFGJU-FMIVXFBMSA-N
MW252.35 g/mol
LogP3.45
Rot. Bonds7

About methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate

methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate (PubChem CID 11032367) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
PubChem CID11032367
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
SMILESCOC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h7,9,14H,6,8,10H2,1-5H3/b12-9+
InChIKeyBSTPZJQNOMFGJU-FMIVXFBMSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
The IUPAC name of methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate (CID 11032367) is methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate.
What is the SMILES notation for methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
The canonical SMILES for methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate is COC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O.
What is the InChIKey of methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
The InChIKey is BSTPZJQNOMFGJU-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h7,9,14H,6,8,10H2,1-5H3/b12-9+.
What are the key properties of methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate has a molecular weight of 252.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 11032367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).