methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate

C12H20O4 — CID 20652480

IUPACmethyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
SMILESC/C=C/C(OC)C(C)/C(=C/C(=O)OC)OC
InChIInChI=1S/C12H20O4/c1-6-7-10(14-3)9(2)11(15-4)8-12(13)16-5/h6-10H,1-5H3/b7-6+,11-8-
InChIKeyIWPGRFOEELGJFB-VEQVDCDKSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds6

About methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate

methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate (PubChem CID 20652480) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
PubChem CID20652480
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
SMILESC/C=C/C(OC)C(C)/C(=C/C(=O)OC)OC
InChIInChI=1S/C12H20O4/c1-6-7-10(14-3)9(2)11(15-4)8-12(13)16-5/h6-10H,1-5H3/b7-6+,11-8-
InChIKeyIWPGRFOEELGJFB-VEQVDCDKSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-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 (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate?
The IUPAC name of methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate (CID 20652480) is methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate.
What is the SMILES notation for methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate?
The canonical SMILES for methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate is C/C=C/C(OC)C(C)/C(=C/C(=O)OC)OC.
What is the InChIKey of methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate?
The InChIKey is IWPGRFOEELGJFB-VEQVDCDKSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-7-10(14-3)9(2)11(15-4)8-12(13)16-5/h6-10H,1-5H3/b7-6+,11-8-.
What are the key properties of methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate?
methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate is sourced from PubChem (CID 20652480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).