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

C21H31BO3 — CID 54756216

IUPAC(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol
SMILESCCC/C(=C\B1OC(C)(C)C(C)(C)O1)C(O)(c1ccccc1)C1CC1
InChIInChI=1S/C21H31BO3/c1-6-10-18(15-22-24-19(2,3)20(4,5)25-22)21(23,17-13-14-17)16-11-8-7-9-12-16/h7-9,11-12,15,17,23H,6,10,13-14H2,1-5H3/b18-15+
InChIKeyKMCNDMKHAVRERV-OBGWFSINSA-N
MW342.29 g/mol
LogP4.64
Rot. Bonds6

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

(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol (PubChem CID 54756216) has the molecular formula C21H31BO3 and a molecular weight of 342.29 g/mol. Its IUPAC name is (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol.

Molecular Properties

Compound Name(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol
PubChem CID54756216
Molecular FormulaC21H31BO3
Molecular Weight342.29 g/mol
Exact Mass342.24
IUPAC Name(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol
SMILESCCC/C(=C\B1OC(C)(C)C(C)(C)O1)C(O)(c1ccccc1)C1CC1
InChIInChI=1S/C21H31BO3/c1-6-10-18(15-22-24-19(2,3)20(4,5)25-22)21(23,17-13-14-17)16-11-8-7-9-12-16/h7-9,11-12,15,17,23H,6,10,13-14H2,1-5H3/b18-15+
InChIKeyKMCNDMKHAVRERV-OBGWFSINSA-N
XLogP4.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
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 (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol?
The IUPAC name of (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol (CID 54756216) is (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-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]pentan-1-ol?
The canonical SMILES for (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol is CCC/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]pentan-1-ol?
The InChIKey is KMCNDMKHAVRERV-OBGWFSINSA-N. The full InChI is InChI=1S/C21H31BO3/c1-6-10-18(15-22-24-19(2,3)20(4,5)25-22)21(23,17-13-14-17)16-11-8-7-9-12-16/h7-9,11-12,15,17,23H,6,10,13-14H2,1-5H3/b18-15+.
What are the key properties of (2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol?
(2E)-1-cyclopropyl-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol has a molecular weight of 342.29 g/mol, XLogP of 4.64, 6 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]pentan-1-ol is sourced from PubChem (CID 54756216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).