(3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid

C12H20O4Si — CID 11139741

IUPAC(3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid
SMILESCCOC(=O)/C(=C/C=C/[Si](C)(C)C)CC(=O)O
InChIInChI=1S/C12H20O4Si/c1-5-16-12(15)10(9-11(13)14)7-6-8-17(2,3)4/h6-8H,5,9H2,1-4H3,(H,13,14)/b8-6+,10-7+
InChIKeyPZJCEIVLIJINBE-NBANWCDVSA-N
MW256.37 g/mol
LogP2.38
Rot. Bonds6

About (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid

(3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid (PubChem CID 11139741) has the molecular formula C12H20O4Si and a molecular weight of 256.37 g/mol. Its IUPAC name is (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid
PubChem CID11139741
Molecular FormulaC12H20O4Si
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name(3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid
SMILESCCOC(=O)/C(=C/C=C/[Si](C)(C)C)CC(=O)O
InChIInChI=1S/C12H20O4Si/c1-5-16-12(15)10(9-11(13)14)7-6-8-17(2,3)4/h6-8H,5,9H2,1-4H3,(H,13,14)/b8-6+,10-7+
InChIKeyPZJCEIVLIJINBE-NBANWCDVSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid?
The IUPAC name of (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid (CID 11139741) is (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid.
What is the SMILES notation for (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid?
The canonical SMILES for (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid is CCOC(=O)/C(=C/C=C/[Si](C)(C)C)CC(=O)O.
What is the InChIKey of (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid?
The InChIKey is PZJCEIVLIJINBE-NBANWCDVSA-N. The full InChI is InChI=1S/C12H20O4Si/c1-5-16-12(15)10(9-11(13)14)7-6-8-17(2,3)4/h6-8H,5,9H2,1-4H3,(H,13,14)/b8-6+,10-7+.
What are the key properties of (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid?
(3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid has a molecular weight of 256.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-ethoxycarbonyl-6-trimethylsilylhexa-3,5-dienoic acid is sourced from PubChem (CID 11139741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).