dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate

C19H34O4Si — CID 102374230

IUPACdimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCCC[C@H]1/C=C/[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2,3)24(6,7)14-12-15-11-9-8-10-13-19(15,16(20)22-4)17(21)23-5/h12,14-15H,8-11,13H2,1-7H3/b14-12+/t15-/m0/s1
InChIKeyQXOQTIPBGKSMRG-ZQHYZAEZSA-N
MW354.56 g/mol
LogP4.50
Rot. Bonds4

About dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate

dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate (PubChem CID 102374230) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate
PubChem CID102374230
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namedimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCCC[C@H]1/C=C/[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2,3)24(6,7)14-12-15-11-9-8-10-13-19(15,16(20)22-4)17(21)23-5/h12,14-15H,8-11,13H2,1-7H3/b14-12+/t15-/m0/s1
InChIKeyQXOQTIPBGKSMRG-ZQHYZAEZSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.50
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 dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate (CID 102374230) is dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCCC[C@H]1/C=C/[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate?
The InChIKey is QXOQTIPBGKSMRG-ZQHYZAEZSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-18(2,3)24(6,7)14-12-15-11-9-8-10-13-19(15,16(20)22-4)17(21)23-5/h12,14-15H,8-11,13H2,1-7H3/b14-12+/t15-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate?
dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate is sourced from PubChem (CID 102374230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).