6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C20H26BNO4 — CID 140637601

IUPAC6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCC(C1CCCCC1)N1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,18H,3,6-7,10-11,14-15H2,1H3/b13-12+
InChIKeyKONHZWYBRYSFLA-OUKQBFOZSA-N
MW355.24 g/mol
LogP3.10
Rot. Bonds4

About 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 140637601) has the molecular formula C20H26BNO4 and a molecular weight of 355.24 g/mol. Its IUPAC name is 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID140637601
Molecular FormulaC20H26BNO4
Molecular Weight355.24 g/mol
Exact Mass355.20
IUPAC Name6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCC(C1CCCCC1)N1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,18H,3,6-7,10-11,14-15H2,1H3/b13-12+
InChIKeyKONHZWYBRYSFLA-OUKQBFOZSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 140637601) is 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is CC(C1CCCCC1)N1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1.
What is the InChIKey of 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is KONHZWYBRYSFLA-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,18H,3,6-7,10-11,14-15H2,1H3/b13-12+.
What are the key properties of 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 355.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 140637601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).