2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C9H14BNO4 — CID 164897999

IUPAC2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC/C=C/CB1OC(=O)CN(C)CC(=O)O1
InChIInChI=1S/C9H14BNO4/c1-3-4-5-10-14-8(12)6-11(2)7-9(13)15-10/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyXYFULOSUQQKDQE-ONEGZZNKSA-N
MW211.03 g/mol
LogP0.08
Rot. Bonds2

About 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 164897999) has the molecular formula C9H14BNO4 and a molecular weight of 211.03 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID164897999
Molecular FormulaC9H14BNO4
Molecular Weight211.03 g/mol
Exact Mass211.10
IUPAC Name2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC/C=C/CB1OC(=O)CN(C)CC(=O)O1
InChIInChI=1S/C9H14BNO4/c1-3-4-5-10-14-8(12)6-11(2)7-9(13)15-10/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyXYFULOSUQQKDQE-ONEGZZNKSA-N
XLogP0.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.03
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 164897999) is 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is C/C=C/CB1OC(=O)CN(C)CC(=O)O1.
What is the InChIKey of 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is XYFULOSUQQKDQE-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14BNO4/c1-3-4-5-10-14-8(12)6-11(2)7-9(13)15-10/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 211.03 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 164897999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).