2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H24BClO2 — CID 132553303

IUPAC2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CC[C@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1Cl
InChIInChI=1S/C17H24BClO2/c1-6-9-13(14-10-7-8-11-15(14)19)12-18-20-16(2,3)17(4,5)21-18/h6-8,10-11,13H,1,9,12H2,2-5H3/t13-/m1/s1
InChIKeyDTDZIJMNQKDWDY-CYBMUJFWSA-N
MW306.64 g/mol
LogP5.09
Rot. Bonds5

About 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 132553303) has the molecular formula C17H24BClO2 and a molecular weight of 306.64 g/mol. Its IUPAC name is 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID132553303
Molecular FormulaC17H24BClO2
Molecular Weight306.64 g/mol
Exact Mass306.16
IUPAC Name2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CC[C@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1Cl
InChIInChI=1S/C17H24BClO2/c1-6-9-13(14-10-7-8-11-15(14)19)12-18-20-16(2,3)17(4,5)21-18/h6-8,10-11,13H,1,9,12H2,2-5H3/t13-/m1/s1
InChIKeyDTDZIJMNQKDWDY-CYBMUJFWSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 132553303) is 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CC[C@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1Cl.
What is the InChIKey of 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DTDZIJMNQKDWDY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24BClO2/c1-6-9-13(14-10-7-8-11-15(14)19)12-18-20-16(2,3)17(4,5)21-18/h6-8,10-11,13H,1,9,12H2,2-5H3/t13-/m1/s1.
What are the key properties of 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.64 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 132553303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).