(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol

C23H35BO3 — CID 54596260

IUPAC(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol
SMILESCCCCC/C(=C\B1OC(C)(C)C(C)(C)O1)C(O)(c1ccccc1)C1CC1
InChIInChI=1S/C23H35BO3/c1-6-7-9-14-20(17-24-26-21(2,3)22(4,5)27-24)23(25,19-15-16-19)18-12-10-8-11-13-18/h8,10-13,17,19,25H,6-7,9,14-16H2,1-5H3/b20-17+
InChIKeyXSNZEINWEKUKHC-LVZFUZTISA-N
MW370.34 g/mol
LogP5.42
Rot. Bonds8

About (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol

(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol (PubChem CID 54596260) has the molecular formula C23H35BO3 and a molecular weight of 370.34 g/mol. Its IUPAC name is (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol.

Molecular Properties

Compound Name(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol
PubChem CID54596260
Molecular FormulaC23H35BO3
Molecular Weight370.34 g/mol
Exact Mass370.27
IUPAC Name(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol
SMILESCCCCC/C(=C\B1OC(C)(C)C(C)(C)O1)C(O)(c1ccccc1)C1CC1
InChIInChI=1S/C23H35BO3/c1-6-7-9-14-20(17-24-26-21(2,3)22(4,5)27-24)23(25,19-15-16-19)18-12-10-8-11-13-18/h8,10-13,17,19,25H,6-7,9,14-16H2,1-5H3/b20-17+
InChIKeyXSNZEINWEKUKHC-LVZFUZTISA-N
XLogP5.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.34
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol?
The IUPAC name of (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol (CID 54596260) is (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol.
What is the SMILES notation for (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol?
The canonical SMILES for (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol is CCCCC/C(=C\B1OC(C)(C)C(C)(C)O1)C(O)(c1ccccc1)C1CC1.
What is the InChIKey of (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol?
The InChIKey is XSNZEINWEKUKHC-LVZFUZTISA-N. The full InChI is InChI=1S/C23H35BO3/c1-6-7-9-14-20(17-24-26-21(2,3)22(4,5)27-24)23(25,19-15-16-19)18-12-10-8-11-13-18/h8,10-13,17,19,25H,6-7,9,14-16H2,1-5H3/b20-17+.
What are the key properties of (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol?
(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol has a molecular weight of 370.34 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]heptan-1-ol is sourced from PubChem (CID 54596260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).