4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane

C19H29BO2 — CID 101377681

IUPAC4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane
SMILESCC(/C=C/CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BO2/c1-16(20-21-18(2,3)19(4,5)22-20)12-8-6-9-13-17-14-10-7-11-15-17/h7-8,10-12,14-16H,6,9,13H2,1-5H3/b12-8+
InChIKeyYTSDJZFWBXPFIB-XYOKQWHBSA-N
MW300.25 g/mol
LogP5.05
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 101377681) has the molecular formula C19H29BO2 and a molecular weight of 300.25 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane
PubChem CID101377681
Molecular FormulaC19H29BO2
Molecular Weight300.25 g/mol
Exact Mass300.23
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane
SMILESCC(/C=C/CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BO2/c1-16(20-21-18(2,3)19(4,5)22-20)12-8-6-9-13-17-14-10-7-11-15-17/h7-8,10-12,14-16H,6,9,13H2,1-5H3/b12-8+
InChIKeyYTSDJZFWBXPFIB-XYOKQWHBSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.25
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096
4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
CID 12023376
4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
CID 102424463
[(Z)-5-methylhex-3-enyl]benzene
CID 13403768
N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
CID 164574478
(E)-6-phenylhex-2-enal
CID 5368478
(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
CID 177297164
methoxy-dimethyl-[(1S)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]silane
CID 154719088

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane (CID 101377681) is 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane is CC(/C=C/CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane?
The InChIKey is YTSDJZFWBXPFIB-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H29BO2/c1-16(20-21-18(2,3)19(4,5)22-20)12-8-6-9-13-17-14-10-7-11-15-17/h7-8,10-12,14-16H,6,9,13H2,1-5H3/b12-8+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 300.25 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 101377681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).