ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate

C18H28O5 — CID 123403835

IUPACethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate
SMILESCCOC(=O)C(CC(C)=CCCC(C)=CCOC(C)=O)C(C)=O
InChIInChI=1S/C18H28O5/c1-6-22-18(21)17(15(4)19)12-14(3)9-7-8-13(2)10-11-23-16(5)20/h9-10,17H,6-8,11-12H2,1-5H3
InChIKeyYCJSTQGSQOKWOD-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.38
Rot. Bonds10

About ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate

ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate (PubChem CID 123403835) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Nameethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate
PubChem CID123403835
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Nameethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate
SMILESCCOC(=O)C(CC(C)=CCCC(C)=CCOC(C)=O)C(C)=O
InChIInChI=1S/C18H28O5/c1-6-22-18(21)17(15(4)19)12-14(3)9-7-8-13(2)10-11-23-16(5)20/h9-10,17H,6-8,11-12H2,1-5H3
InChIKeyYCJSTQGSQOKWOD-UHFFFAOYSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-acetyl-10-acetyloxy-4,8-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 ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate?
The IUPAC name of ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate (CID 123403835) is ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate.
What is the SMILES notation for ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate?
The canonical SMILES for ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate is CCOC(=O)C(CC(C)=CCCC(C)=CCOC(C)=O)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate?
The InChIKey is YCJSTQGSQOKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-6-22-18(21)17(15(4)19)12-14(3)9-7-8-13(2)10-11-23-16(5)20/h9-10,17H,6-8,11-12H2,1-5H3.
What are the key properties of ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate?
ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate has a molecular weight of 324.42 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 123403835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).