(3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one

C20H40O4Si2 — CID 102079564

IUPAC(3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(C/C=C1\CCOC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-15-17(24-26(9,10)20(4,5)6)12-11-16-13-14-22-18(16)21/h11,17H,12-15H2,1-10H3/b16-11+
InChIKeyDHMAZFUXSMVCJF-LFIBNONCSA-N
MW400.71 g/mol
LogP5.66
Rot. Bonds7

About (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one

(3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one (PubChem CID 102079564) has the molecular formula C20H40O4Si2 and a molecular weight of 400.71 g/mol. Its IUPAC name is (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one
PubChem CID102079564
Molecular FormulaC20H40O4Si2
Molecular Weight400.71 g/mol
Exact Mass400.25
IUPAC Name(3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(C/C=C1\CCOC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-15-17(24-26(9,10)20(4,5)6)12-11-16-13-14-22-18(16)21/h11,17H,12-15H2,1-10H3/b16-11+
InChIKeyDHMAZFUXSMVCJF-LFIBNONCSA-N
XLogP5.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one (CID 102079564) is (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one is CC(C)(C)[Si](C)(C)OCC(C/C=C1\CCOC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one?
The InChIKey is DHMAZFUXSMVCJF-LFIBNONCSA-N. The full InChI is InChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-15-17(24-26(9,10)20(4,5)6)12-11-16-13-14-22-18(16)21/h11,17H,12-15H2,1-10H3/b16-11+.
What are the key properties of (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one?
(3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one has a molecular weight of 400.71 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butylidene]oxolan-2-one is sourced from PubChem (CID 102079564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).