dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate

C12H18O4 — CID 164678051

IUPACdimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate
SMILESCOC(=O)/C=C/C(C)=C(/C)CCC(=O)OC
InChIInChI=1S/C12H18O4/c1-9(5-7-11(13)15-3)10(2)6-8-12(14)16-4/h5,7H,6,8H2,1-4H3/b7-5+,10-9-
InChIKeyAZUFCTDZLVTFBT-MLMNYHKTSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds5

About dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate

dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate (PubChem CID 164678051) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate
PubChem CID164678051
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate
SMILESCOC(=O)/C=C/C(C)=C(/C)CCC(=O)OC
InChIInChI=1S/C12H18O4/c1-9(5-7-11(13)15-3)10(2)6-8-12(14)16-4/h5,7H,6,8H2,1-4H3/b7-5+,10-9-
InChIKeyAZUFCTDZLVTFBT-MLMNYHKTSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate?
The IUPAC name of dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate (CID 164678051) is dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate.
What is the SMILES notation for dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate?
The canonical SMILES for dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate is COC(=O)/C=C/C(C)=C(/C)CCC(=O)OC.
What is the InChIKey of dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate?
The InChIKey is AZUFCTDZLVTFBT-MLMNYHKTSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(5-7-11(13)15-3)10(2)6-8-12(14)16-4/h5,7H,6,8H2,1-4H3/b7-5+,10-9-.
What are the key properties of dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate?
dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate is sourced from PubChem (CID 164678051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).