dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate

C9H12O5 — CID 15415432

IUPACdimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate
SMILESCOC(=O)/C=C/C=C(\OC)C(=O)OC
InChIInChI=1S/C9H12O5/c1-12-7(9(11)14-3)5-4-6-8(10)13-2/h4-6H,1-3H3/b6-4+,7-5-
InChIKeyPPJPNNSGPUSAHE-GUBXDBFYSA-N
MW200.19 g/mol
LogP0.42
Rot. Bonds4

About dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate

dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate (PubChem CID 15415432) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate
PubChem CID15415432
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namedimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate
SMILESCOC(=O)/C=C/C=C(\OC)C(=O)OC
InChIInChI=1S/C9H12O5/c1-12-7(9(11)14-3)5-4-6-8(10)13-2/h4-6H,1-3H3/b6-4+,7-5-
InChIKeyPPJPNNSGPUSAHE-GUBXDBFYSA-N
XLogP0.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 45090123
CID 545759
CID 545759
2-Pyrone-6-carboxylate
CID 86308373
diethyl (2Z,4E)-2-hydroxyhexa-2,4-dienedioate
CID 54733811
Methyl 2-oxo-2h-pyran-6-carboxylate
CID 281958
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Fumaric acid, dimethyl ester, 2-methoxy-
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CID 5937960
3-Acetoxy-6-acetoxymethyl-pyran-2-one
CID 11264614

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate?
The IUPAC name of dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate (CID 15415432) is dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate is COC(=O)/C=C/C=C(\OC)C(=O)OC.
What is the InChIKey of dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate?
The InChIKey is PPJPNNSGPUSAHE-GUBXDBFYSA-N. The full InChI is InChI=1S/C9H12O5/c1-12-7(9(11)14-3)5-4-6-8(10)13-2/h4-6H,1-3H3/b6-4+,7-5-.
What are the key properties of dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate?
dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate has a molecular weight of 200.19 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,4E)-2-methoxyhexa-2,4-dienedioate is sourced from PubChem (CID 15415432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).