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

C10H18BClO2 — CID 57122787

IUPAC2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CC[C@@H](Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H18BClO2/c1-6-7-8(12)11-13-9(2,3)10(4,5)14-11/h6,8H,1,7H2,2-5H3/t8-/m1/s1
InChIKeyUSSXOVVQQKLUOT-MRVPVSSYSA-N
MW216.52 g/mol
LogP2.80
Rot. Bonds3

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

2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 57122787) has the molecular formula C10H18BClO2 and a molecular weight of 216.52 g/mol. Its IUPAC name is 2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID57122787
Molecular FormulaC10H18BClO2
Molecular Weight216.52 g/mol
Exact Mass216.11
IUPAC Name2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CC[C@@H](Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H18BClO2/c1-6-7-8(12)11-13-9(2,3)10(4,5)14-11/h6,8H,1,7H2,2-5H3/t8-/m1/s1
InChIKeyUSSXOVVQQKLUOT-MRVPVSSYSA-N
XLogP2.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 57122787) is 2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CC[C@@H](Cl)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is USSXOVVQQKLUOT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18BClO2/c1-6-7-8(12)11-13-9(2,3)10(4,5)14-11/h6,8H,1,7H2,2-5H3/t8-/m1/s1.
What are the key properties of 2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 216.52 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-chlorobut-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 57122787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).