[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate

C22H34BClO4 — CID 154585613

IUPAC[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
SMILESCCCCC[C@@H](CCCOC(=O)c1ccc(Cl)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BClO4/c1-6-7-8-10-18(23-27-21(2,3)22(4,5)28-23)11-9-16-26-20(25)17-12-14-19(24)15-13-17/h12-15,18H,6-11,16H2,1-5H3/t18-/m0/s1
InChIKeyLEKONJCPLGUPFN-SFHVURJKSA-N
MW408.78 g/mol
LogP6.32
Rot. Bonds10

About [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate

[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate (PubChem CID 154585613) has the molecular formula C22H34BClO4 and a molecular weight of 408.78 g/mol. Its IUPAC name is [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
PubChem CID154585613
Molecular FormulaC22H34BClO4
Molecular Weight408.78 g/mol
Exact Mass408.22
IUPAC Name[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
SMILESCCCCC[C@@H](CCCOC(=O)c1ccc(Cl)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BClO4/c1-6-7-8-10-18(23-27-21(2,3)22(4,5)28-23)11-9-16-26-20(25)17-12-14-19(24)15-13-17/h12-15,18H,6-11,16H2,1-5H3/t18-/m0/s1
InChIKeyLEKONJCPLGUPFN-SFHVURJKSA-N
XLogP6.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.78
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate?
The IUPAC name of [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate (CID 154585613) is [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate.
What is the SMILES notation for [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate?
The canonical SMILES for [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate is CCCCC[C@@H](CCCOC(=O)c1ccc(Cl)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate?
The InChIKey is LEKONJCPLGUPFN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34BClO4/c1-6-7-8-10-18(23-27-21(2,3)22(4,5)28-23)11-9-16-26-20(25)17-12-14-19(24)15-13-17/h12-15,18H,6-11,16H2,1-5H3/t18-/m0/s1.
What are the key properties of [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate?
[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate has a molecular weight of 408.78 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate is sourced from PubChem (CID 154585613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).