3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane

C14H30BrO4P — CID 143869393

IUPAC3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane
SMILESCC(C)OP(=O)(OC(C)C)C(C)(C)OCCC(C)(C)Br
InChIInChI=1S/C14H30BrO4P/c1-11(2)18-20(16,19-12(3)4)14(7,8)17-10-9-13(5,6)15/h11-12H,9-10H2,1-8H3
InChIKeyDXCFZIREPQEDJY-UHFFFAOYSA-N
MW373.27 g/mol
LogP5.35
Rot. Bonds9

About 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane

3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane (PubChem CID 143869393) has the molecular formula C14H30BrO4P and a molecular weight of 373.27 g/mol. Its IUPAC name is 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane.

Molecular Properties

Compound Name3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane
PubChem CID143869393
Molecular FormulaC14H30BrO4P
Molecular Weight373.27 g/mol
Exact Mass372.11
IUPAC Name3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane
SMILESCC(C)OP(=O)(OC(C)C)C(C)(C)OCCC(C)(C)Br
InChIInChI=1S/C14H30BrO4P/c1-11(2)18-20(16,19-12(3)4)14(7,8)17-10-9-13(5,6)15/h11-12H,9-10H2,1-8H3
InChIKeyDXCFZIREPQEDJY-UHFFFAOYSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.27
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-1-chloro-1-prop-2-enoxyethyl]-propan-2-yloxyphosphoryl]oxypropane
CID 129387352
2-[ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
2-dimethylphosphoryloxypropane
CID 12572720
2-methyl-2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
CID 171057571
2-chloro-2-[fluoro(propan-2-yloxy)phosphoryl]propane
CID 151495462
2-di(propan-2-yloxy)phosphoryl-3-nitrobutan-2-ol
CID 23261420
N-[2-di(propan-2-yloxy)phosphorylhexan-2-yl]decan-1-amine
CID 11795593
(3-bromo-3-methylbutyl) 3-oxobutanoate
CID 174962981
1,5-bis[di(propan-2-yloxy)phosphoryl]-1,1-difluoropentane
CID 10599039
2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione
CID 139615917
2-amino-2-di(propan-2-yloxy)phosphoryl-3-phenylpropanenitrile
CID 15470139
N-butyl-3-di(propan-2-yloxy)phosphorylheptan-3-amine
CID 10759254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane?
The IUPAC name of 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane (CID 143869393) is 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane.
What is the SMILES notation for 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane?
The canonical SMILES for 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane is CC(C)OP(=O)(OC(C)C)C(C)(C)OCCC(C)(C)Br.
What is the InChIKey of 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane?
The InChIKey is DXCFZIREPQEDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30BrO4P/c1-11(2)18-20(16,19-12(3)4)14(7,8)17-10-9-13(5,6)15/h11-12H,9-10H2,1-8H3.
What are the key properties of 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane?
3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane has a molecular weight of 373.27 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-di(propan-2-yloxy)phosphorylpropan-2-yloxy]-3-methylbutane is sourced from PubChem (CID 143869393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).