dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate

C13H17O4Se+ — CID 15880534

IUPACdimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate
SMILESCOC(=O)C1=CC(=C(C)C)C=C(C(=O)OC)[Se+]1C
InChIInChI=1S/C13H17O4Se/c1-8(2)9-6-10(12(14)16-3)18(5)11(7-9)13(15)17-4/h6-7H,1-5H3/q+1
InChIKeyMAUOMGBMOOUMTJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP1.74
Rot. Bonds2

About dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate

dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate (PubChem CID 15880534) has the molecular formula C13H17O4Se+ and a molecular weight of 316.24 g/mol. Its IUPAC name is dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate
PubChem CID15880534
Molecular FormulaC13H17O4Se+
Molecular Weight316.24 g/mol
Exact Mass317.03
IUPAC Namedimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate
SMILESCOC(=O)C1=CC(=C(C)C)C=C(C(=O)OC)[Se+]1C
InChIInChI=1S/C13H17O4Se/c1-8(2)9-6-10(12(14)16-3)18(5)11(7-9)13(15)17-4/h6-7H,1-5H3/q+1
InChIKeyMAUOMGBMOOUMTJ-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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)-
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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
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(2E,4E)-Methyl 3,7-dimethylocta-2,4,6-trienoate
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dimethyl 4H-selenopyran-2,6-dicarboxylate
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methyl (2E)-3,4-dimethylpenta-2,4-dienoate
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diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
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CID 11266228

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate (CID 15880534) is dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate is COC(=O)C1=CC(=C(C)C)C=C(C(=O)OC)[Se+]1C.
What is the InChIKey of dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate?
The InChIKey is MAUOMGBMOOUMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4Se/c1-8(2)9-6-10(12(14)16-3)18(5)11(7-9)13(15)17-4/h6-7H,1-5H3/q+1.
What are the key properties of dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate?
dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate has a molecular weight of 316.24 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate is sourced from PubChem (CID 15880534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).