methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate

C12H20O3 — CID 15935652

IUPACmethyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C(OC)=C(/C)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-9(2)7-6-8-10(3)11(14-4)12(13)15-5/h7H,6,8H2,1-5H3/b11-10+
InChIKeyVKLDNOICRURMPL-ZHACJKMWSA-N
MW212.29 g/mol
LogP2.83
Rot. Bonds5

About methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate

methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate (PubChem CID 15935652) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate
PubChem CID15935652
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C(OC)=C(/C)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-9(2)7-6-8-10(3)11(14-4)12(13)15-5/h7H,6,8H2,1-5H3/b11-10+
InChIKeyVKLDNOICRURMPL-ZHACJKMWSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate (CID 15935652) is methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate is COC(=O)/C(OC)=C(/C)CCC=C(C)C.
What is the InChIKey of methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate?
The InChIKey is VKLDNOICRURMPL-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)7-6-8-10(3)11(14-4)12(13)15-5/h7H,6,8H2,1-5H3/b11-10+.
What are the key properties of methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate?
methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate has a molecular weight of 212.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 15935652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).