methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate

C13H20O4 — CID 11287909

IUPACmethyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(CC/C=C(\C)C(=O)OC)OC(C)=O
InChIInChI=1S/C13H20O4/c1-6-13(4,17-11(3)14)9-7-8-10(2)12(15)16-5/h6,8H,1,7,9H2,2-5H3/b10-8+
InChIKeyXQLPAGBZQQWTID-CSKARUKUSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds6

About methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate

methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 11287909) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate
PubChem CID11287909
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(CC/C=C(\C)C(=O)OC)OC(C)=O
InChIInChI=1S/C13H20O4/c1-6-13(4,17-11(3)14)9-7-8-10(2)12(15)16-5/h6,8H,1,7,9H2,2-5H3/b10-8+
InChIKeyXQLPAGBZQQWTID-CSKARUKUSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-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 (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate?
The IUPAC name of methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate (CID 11287909) is methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate?
The canonical SMILES for methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(CC/C=C(\C)C(=O)OC)OC(C)=O.
What is the InChIKey of methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate?
The InChIKey is XQLPAGBZQQWTID-CSKARUKUSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-13(4,17-11(3)14)9-7-8-10(2)12(15)16-5/h6,8H,1,7,9H2,2-5H3/b10-8+.
What are the key properties of methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate?
methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 240.30 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 11287909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).