dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate

C12H12O4Se2 — CID 11057932

IUPACdimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate
SMILESCOC(=O)/C=C/C(/C=C/C(=O)OC)=C1[Se]C=C[Se]1
InChIInChI=1S/C12H12O4Se2/c1-15-10(13)5-3-9(4-6-11(14)16-2)12-17-7-8-18-12/h3-8H,1-2H3/b5-3+,6-4+
InChIKeyZJJZPUYANFGPPG-GGWOSOGESA-N
MW378.14 g/mol
LogP0.55
Rot. Bonds4

About dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate

dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate (PubChem CID 11057932) has the molecular formula C12H12O4Se2 and a molecular weight of 378.14 g/mol. Its IUPAC name is dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate
PubChem CID11057932
Molecular FormulaC12H12O4Se2
Molecular Weight378.14 g/mol
Exact Mass379.91
IUPAC Namedimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate
SMILESCOC(=O)/C=C/C(/C=C/C(=O)OC)=C1[Se]C=C[Se]1
InChIInChI=1S/C12H12O4Se2/c1-15-10(13)5-3-9(4-6-11(14)16-2)12-17-7-8-18-12/h3-8H,1-2H3/b5-3+,6-4+
InChIKeyZJJZPUYANFGPPG-GGWOSOGESA-N
XLogP0.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, dimethyl ester, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-
CID 14413719
Dimethylcrocetin
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cis-Methylbixin
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g-Crocetin
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(9Z,9'Z)-Methylbixin
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Dimethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
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(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate
CID 25246190
Methyl (2E,4E)-2,4-heptadienoate
CID 5370266
(2E,4E)-4-Methyl-2,4-hexadienoic acid ethyl ester
CID 11275128
methyl (2E,4Z)-hepta-2,4-dienoate
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(E)-3-(1-cyclopentenyl)-acrylic acid methyl ester
CID 13676003
(2E,4E)-Methyl 3,7-dimethylocta-2,4,6-trienoate
CID 5352809

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate?
The IUPAC name of dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate (CID 11057932) is dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate.
What is the SMILES notation for dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate?
The canonical SMILES for dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate is COC(=O)/C=C/C(/C=C/C(=O)OC)=C1[Se]C=C[Se]1.
What is the InChIKey of dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate?
The InChIKey is ZJJZPUYANFGPPG-GGWOSOGESA-N. The full InChI is InChI=1S/C12H12O4Se2/c1-15-10(13)5-3-9(4-6-11(14)16-2)12-17-7-8-18-12/h3-8H,1-2H3/b5-3+,6-4+.
What are the key properties of dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate?
dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate has a molecular weight of 378.14 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate is sourced from PubChem (CID 11057932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).