diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate

C16H26O4Si — CID 13271371

IUPACdiethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1C=C([Si](C)(C)C)C=CC1
InChIInChI=1S/C16H26O4Si/c1-6-19-15(17)14(16(18)20-7-2)12-9-8-10-13(11-12)21(3,4)5/h8,10-12,14H,6-7,9H2,1-5H3/t12-/m1/s1
InChIKeyUPCOPEVKWPHHDY-GFCCVEGCSA-N
MW310.47 g/mol
LogP3.11
Rot. Bonds6

About diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate

diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate (PubChem CID 13271371) has the molecular formula C16H26O4Si and a molecular weight of 310.47 g/mol. Its IUPAC name is diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate
PubChem CID13271371
Molecular FormulaC16H26O4Si
Molecular Weight310.47 g/mol
Exact Mass310.16
IUPAC Namediethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1C=C([Si](C)(C)C)C=CC1
InChIInChI=1S/C16H26O4Si/c1-6-19-15(17)14(16(18)20-7-2)12-9-8-10-13(11-12)21(3,4)5/h8,10-12,14H,6-7,9H2,1-5H3/t12-/m1/s1
InChIKeyUPCOPEVKWPHHDY-GFCCVEGCSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate (CID 13271371) is diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1C=C([Si](C)(C)C)C=CC1.
What is the InChIKey of diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate?
The InChIKey is UPCOPEVKWPHHDY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26O4Si/c1-6-19-15(17)14(16(18)20-7-2)12-9-8-10-13(11-12)21(3,4)5/h8,10-12,14H,6-7,9H2,1-5H3/t12-/m1/s1.
What are the key properties of diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate?
diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate has a molecular weight of 310.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-3-trimethylsilylcyclohexa-2,4-dien-1-yl]propanedioate is sourced from PubChem (CID 13271371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).