tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate

C22H36O4Si — CID 134946755

IUPACtert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate
SMILESC/C=C\C[Si]1(C/C=C\C)O[C@@H](CC(=O)OC(C)(C)C)C(C)(C)/C1=C(\C)C=O
InChIInChI=1S/C22H36O4Si/c1-9-11-13-27(14-12-10-2)20(17(3)16-23)22(7,8)18(26-27)15-19(24)25-21(4,5)6/h9-12,16,18H,13-15H2,1-8H3/b11-9-,12-10-,20-17-/t18-/m0/s1
InChIKeyMXRKDUOHFZHYIZ-RATRPZAHSA-N
MW392.61 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate

tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate (PubChem CID 134946755) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate
PubChem CID134946755
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Nametert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate
SMILESC/C=C\C[Si]1(C/C=C\C)O[C@@H](CC(=O)OC(C)(C)C)C(C)(C)/C1=C(\C)C=O
InChIInChI=1S/C22H36O4Si/c1-9-11-13-27(14-12-10-2)20(17(3)16-23)22(7,8)18(26-27)15-19(24)25-21(4,5)6/h9-12,16,18H,13-15H2,1-8H3/b11-9-,12-10-,20-17-/t18-/m0/s1
InChIKeyMXRKDUOHFZHYIZ-RATRPZAHSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate?
The IUPAC name of tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate (CID 134946755) is tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate is C/C=C\C[Si]1(C/C=C\C)O[C@@H](CC(=O)OC(C)(C)C)C(C)(C)/C1=C(\C)C=O.
What is the InChIKey of tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate?
The InChIKey is MXRKDUOHFZHYIZ-RATRPZAHSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-9-11-13-27(14-12-10-2)20(17(3)16-23)22(7,8)18(26-27)15-19(24)25-21(4,5)6/h9-12,16,18H,13-15H2,1-8H3/b11-9-,12-10-,20-17-/t18-/m0/s1.
What are the key properties of tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate?
tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate has a molecular weight of 392.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3Z,5S)-2,2-bis[(Z)-but-2-enyl]-4,4-dimethyl-3-(1-oxopropan-2-ylidene)oxasilolan-5-yl]acetate is sourced from PubChem (CID 134946755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).