(E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile

C16H28BNO2 — CID 174044217

IUPAC(E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile
SMILESCC(/C=C/B1OC(C)(C)C(C)(C)O1)CC(C)(C)CC#N
InChIInChI=1S/C16H28BNO2/c1-13(12-14(2,3)9-11-18)8-10-17-19-15(4,5)16(6,7)20-17/h8,10,13H,9,12H2,1-7H3/b10-8+
InChIKeyTXSCPAKMFMCDNY-CSKARUKUSA-N
MW277.22 g/mol
LogP4.14
Rot. Bonds5

About (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile

(E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile (PubChem CID 174044217) has the molecular formula C16H28BNO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile.

Molecular Properties

Compound Name(E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile
PubChem CID174044217
Molecular FormulaC16H28BNO2
Molecular Weight277.22 g/mol
Exact Mass277.22
IUPAC Name(E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile
SMILESCC(/C=C/B1OC(C)(C)C(C)(C)O1)CC(C)(C)CC#N
InChIInChI=1S/C16H28BNO2/c1-13(12-14(2,3)9-11-18)8-10-17-19-15(4,5)16(6,7)20-17/h8,10,13H,9,12H2,1-7H3/b10-8+
InChIKeyTXSCPAKMFMCDNY-CSKARUKUSA-N
XLogP4.14
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile?
The IUPAC name of (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile (CID 174044217) is (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile.
What is the SMILES notation for (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile?
The canonical SMILES for (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile is CC(/C=C/B1OC(C)(C)C(C)(C)O1)CC(C)(C)CC#N.
What is the InChIKey of (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile?
The InChIKey is TXSCPAKMFMCDNY-CSKARUKUSA-N. The full InChI is InChI=1S/C16H28BNO2/c1-13(12-14(2,3)9-11-18)8-10-17-19-15(4,5)16(6,7)20-17/h8,10,13H,9,12H2,1-7H3/b10-8+.
What are the key properties of (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile?
(E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile has a molecular weight of 277.22 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3,5-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enenitrile is sourced from PubChem (CID 174044217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).