dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate

C18H28O4Si — CID 102121842

IUPACdimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#C[Si](C)(C)C)(C/C=C(\C)C1CC1)C(=O)OC
InChIInChI=1S/C18H28O4Si/c1-14(15-8-9-15)10-12-18(16(19)21-2,17(20)22-3)11-7-13-23(4,5)6/h10,15H,8-9,11-12H2,1-6H3/b14-10+
InChIKeyBDTXWQOPANNEPK-GXDHUFHOSA-N
MW336.50 g/mol
LogP3.34
Rot. Bonds6

About dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate

dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate (PubChem CID 102121842) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
PubChem CID102121842
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Namedimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#C[Si](C)(C)C)(C/C=C(\C)C1CC1)C(=O)OC
InChIInChI=1S/C18H28O4Si/c1-14(15-8-9-15)10-12-18(16(19)21-2,17(20)22-3)11-7-13-23(4,5)6/h10,15H,8-9,11-12H2,1-6H3/b14-10+
InChIKeyBDTXWQOPANNEPK-GXDHUFHOSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.34
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate (CID 102121842) is dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate is COC(=O)C(CC#C[Si](C)(C)C)(C/C=C(\C)C1CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The InChIKey is BDTXWQOPANNEPK-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-14(15-8-9-15)10-12-18(16(19)21-2,17(20)22-3)11-7-13-23(4,5)6/h10,15H,8-9,11-12H2,1-6H3/b14-10+.
What are the key properties of dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate has a molecular weight of 336.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate is sourced from PubChem (CID 102121842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).