2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H29BClO5P — CID 11439650

IUPAC2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOP(=O)(OCC)C(Cl)CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H29BClO5P/c1-7-18-22(17,19-8-2)12(16)10-9-11-15-20-13(3,4)14(5,6)21-15/h12H,7-11H2,1-6H3
InChIKeyHHFSMMXLLSPNPS-UHFFFAOYSA-N
MW354.62 g/mol
LogP4.69
Rot. Bonds9

About 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11439650) has the molecular formula C14H29BClO5P and a molecular weight of 354.62 g/mol. Its IUPAC name is 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11439650
Molecular FormulaC14H29BClO5P
Molecular Weight354.62 g/mol
Exact Mass354.15
IUPAC Name2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOP(=O)(OCC)C(Cl)CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H29BClO5P/c1-7-18-22(17,19-8-2)12(16)10-9-11-15-20-13(3,4)14(5,6)21-15/h12H,7-11H2,1-6H3
InChIKeyHHFSMMXLLSPNPS-UHFFFAOYSA-N
XLogP4.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-diethoxyphosphoryl-2,2-dimethylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100963635
2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane
CID 144950021
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 11471561
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102527295
ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
CID 57361022
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl acetate
CID 154713057
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite
CID 144675497
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 90319311
1-diethoxyphosphorylethanamine
CID 5149858
2-(5-bromopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57431235
diethyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]borane
CID 86177372

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11439650) is 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOP(=O)(OCC)C(Cl)CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HHFSMMXLLSPNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BClO5P/c1-7-18-22(17,19-8-2)12(16)10-9-11-15-20-13(3,4)14(5,6)21-15/h12H,7-11H2,1-6H3.
What are the key properties of 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 354.62 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11439650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).