2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C9H16BClO2 — CID 11830500

IUPAC2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCl)OC1(C)C
InChIInChI=1S/C9H16BClO2/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-6H,7H2,1-4H3/b6-5+
InChIKeyHLBDNUSUVDDICF-AATRIKPKSA-N
MW202.49 g/mol
LogP2.41
Rot. Bonds2

About 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11830500) has the molecular formula C9H16BClO2 and a molecular weight of 202.49 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11830500
Molecular FormulaC9H16BClO2
Molecular Weight202.49 g/mol
Exact Mass202.09
IUPAC Name2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCl)OC1(C)C
InChIInChI=1S/C9H16BClO2/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-6H,7H2,1-4H3/b6-5+
InChIKeyHLBDNUSUVDDICF-AATRIKPKSA-N
XLogP2.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.49
LogP ≤ 52.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11830500) is 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C=C/CCl)OC1(C)C.
What is the InChIKey of 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HLBDNUSUVDDICF-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16BClO2/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 202.49 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11830500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).