dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate

C18H28O4Si — CID 135012927

IUPACdimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2C(=C(C)C)C2(/C=C\[Si](C)(C)C)C1
InChIInChI=1S/C18H28O4Si/c1-12(2)14-13-10-18(15(19)21-3,16(20)22-4)11-17(13,14)8-9-23(5,6)7/h8-9,13H,10-11H2,1-7H3/b9-8-
InChIKeyAKOCRTNPZLEUPE-HJWRWDBZSA-N
MW336.50 g/mol
LogP3.50
Rot. Bonds4

About dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 135012927) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID135012927
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Namedimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2C(=C(C)C)C2(/C=C\[Si](C)(C)C)C1
InChIInChI=1S/C18H28O4Si/c1-12(2)14-13-10-18(15(19)21-3,16(20)22-4)11-17(13,14)8-9-23(5,6)7/h8-9,13H,10-11H2,1-7H3/b9-8-
InChIKeyAKOCRTNPZLEUPE-HJWRWDBZSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 135012927) is dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2C(=C(C)C)C2(/C=C\[Si](C)(C)C)C1.
What is the InChIKey of dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is AKOCRTNPZLEUPE-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-12(2)14-13-10-18(15(19)21-3,16(20)22-4)11-17(13,14)8-9-23(5,6)7/h8-9,13H,10-11H2,1-7H3/b9-8-.
What are the key properties of dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 336.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-propan-2-ylidene-1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 135012927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).