3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium

C6H15BrO3P+ — CID 159355693

IUPAC3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium
SMILESCCC(C)(Br)CC.O=[P+](O)O
InChIInChI=1S/C6H13Br.HO3P/c1-4-6(3,7)5-2;1-4(2)3/h4-5H2,1-3H3;(H-,1,2,3)/p+1
InChIKeyFBIKOQMJBVDJGO-UHFFFAOYSA-O
MW246.06 g/mol
LogP2.59
Rot. Bonds2

About 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium

3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium (PubChem CID 159355693) has the molecular formula C6H15BrO3P+ and a molecular weight of 246.06 g/mol. Its IUPAC name is 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium
PubChem CID159355693
Molecular FormulaC6H15BrO3P+
Molecular Weight246.06 g/mol
Exact Mass244.99
IUPAC Name3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium
SMILESCCC(C)(Br)CC.O=[P+](O)O
InChIInChI=1S/C6H13Br.HO3P/c1-4-6(3,7)5-2;1-4(2)3/h4-5H2,1-3H3;(H-,1,2,3)/p+1
InChIKeyFBIKOQMJBVDJGO-UHFFFAOYSA-O
XLogP2.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium?
The IUPAC name of 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium (CID 159355693) is 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium.
What is the SMILES notation for 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium?
The canonical SMILES for 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium is CCC(C)(Br)CC.O=[P+](O)O.
What is the InChIKey of 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium?
The InChIKey is FBIKOQMJBVDJGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13Br.HO3P/c1-4-6(3,7)5-2;1-4(2)3/h4-5H2,1-3H3;(H-,1,2,3)/p+1.
What are the key properties of 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium?
3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium has a molecular weight of 246.06 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-methylpentane;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 159355693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).