dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate

C12H14O4Se — CID 15880541

IUPACdimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate
SMILESCOC(=O)C1=CC(=C(C)C)C=C(C(=O)OC)[Se]1
InChIInChI=1S/C12H14O4Se/c1-7(2)8-5-9(11(13)15-3)17-10(6-8)12(14)16-4/h5-6H,1-4H3
InChIKeyZWSTZPVBESNJQY-UHFFFAOYSA-N
MW301.20 g/mol
LogP1.15
Rot. Bonds2

About dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate

dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate (PubChem CID 15880541) has the molecular formula C12H14O4Se and a molecular weight of 301.20 g/mol. Its IUPAC name is dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate
PubChem CID15880541
Molecular FormulaC12H14O4Se
Molecular Weight301.20 g/mol
Exact Mass302.01
IUPAC Namedimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate
SMILESCOC(=O)C1=CC(=C(C)C)C=C(C(=O)OC)[Se]1
InChIInChI=1S/C12H14O4Se/c1-7(2)8-5-9(11(13)15-3)17-10(6-8)12(14)16-4/h5-6H,1-4H3
InChIKeyZWSTZPVBESNJQY-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 51.15
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

(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
dimethyl 4H-selenopyran-2,6-dicarboxylate
CID 10706508
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
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Methyl (e)-4-methylpenta-2,4-dienoate
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diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
methyl (2E,4E)-4-methylhexa-2,4-dienoate
CID 12700320
methyl (2Z,4E)-4-methylhexa-2,4-dienoate
CID 12700321
carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate
CID 12921736
methyl (2Z)-4-methyl-2,4-pentadienoate
CID 13426368
trans-beta-Cyclohexadienyl methyl acrylate
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Dimethyl 3-(methoxymethyl)-(z,z)-muconate
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Methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate
CID 134855949

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate (CID 15880541) is dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate is COC(=O)C1=CC(=C(C)C)C=C(C(=O)OC)[Se]1.
What is the InChIKey of dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate?
The InChIKey is ZWSTZPVBESNJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4Se/c1-7(2)8-5-9(11(13)15-3)17-10(6-8)12(14)16-4/h5-6H,1-4H3.
What are the key properties of dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate?
dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate has a molecular weight of 301.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate is sourced from PubChem (CID 15880541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).