(3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine

C13H27BO2Si — CID 5371620

IUPAC(3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine
SMILESCCB1OC(C)C(C)O[Si](C)(C)/C(C)=C\1CC
InChIInChI=1S/C13H27BO2Si/c1-8-13-12(5)17(6,7)16-11(4)10(3)15-14(13)9-2/h10-11H,8-9H2,1-7H3/b13-12-
InChIKeyASEFMPBFDVUQPM-SEYXRHQNSA-N
MW254.25 g/mol
LogP3.83
Rot. Bonds2

About (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine

(3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine (PubChem CID 5371620) has the molecular formula C13H27BO2Si and a molecular weight of 254.25 g/mol. Its IUPAC name is (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine.

Molecular Properties

Compound Name(3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine
PubChem CID5371620
Molecular FormulaC13H27BO2Si
Molecular Weight254.25 g/mol
Exact Mass254.19
IUPAC Name(3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine
SMILESCCB1OC(C)C(C)O[Si](C)(C)/C(C)=C\1CC
InChIInChI=1S/C13H27BO2Si/c1-8-13-12(5)17(6,7)16-11(4)10(3)15-14(13)9-2/h10-11H,8-9H2,1-7H3/b13-12-
InChIKeyASEFMPBFDVUQPM-SEYXRHQNSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine?
The IUPAC name of (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine (CID 5371620) is (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine.
What is the SMILES notation for (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine?
The canonical SMILES for (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine is CCB1OC(C)C(C)O[Si](C)(C)/C(C)=C\1CC.
What is the InChIKey of (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine?
The InChIKey is ASEFMPBFDVUQPM-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H27BO2Si/c1-8-13-12(5)17(6,7)16-11(4)10(3)15-14(13)9-2/h10-11H,8-9H2,1-7H3/b13-12-.
What are the key properties of (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine?
(3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine has a molecular weight of 254.25 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4,5-diethyl-2,2,3,7,8-pentamethyl-7,8-dihydro-1,6,2,5-dioxasilaborocine is sourced from PubChem (CID 5371620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).