(1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol

C11H24BrO4P — CID 53355770

IUPAC(1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol
SMILESCC(C)OP(=O)(OC(C)C)[C@H](O)CCCCBr
InChIInChI=1S/C11H24BrO4P/c1-9(2)15-17(14,16-10(3)4)11(13)7-5-6-8-12/h9-11,13H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyQLFNQVNWFAHPMK-NSHDSACASA-N
MW331.19 g/mol
LogP3.91
Rot. Bonds9

About (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol

(1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol (PubChem CID 53355770) has the molecular formula C11H24BrO4P and a molecular weight of 331.19 g/mol. Its IUPAC name is (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol.

Molecular Properties

Compound Name(1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol
PubChem CID53355770
Molecular FormulaC11H24BrO4P
Molecular Weight331.19 g/mol
Exact Mass330.06
IUPAC Name(1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol
SMILESCC(C)OP(=O)(OC(C)C)[C@H](O)CCCCBr
InChIInChI=1S/C11H24BrO4P/c1-9(2)15-17(14,16-10(3)4)11(13)7-5-6-8-12/h9-11,13H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyQLFNQVNWFAHPMK-NSHDSACASA-N
XLogP3.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate
CID 53355438
1-di(propan-2-yloxy)phosphoryl-3-methylbutan-1-ol
CID 13148198
(1S)-1-di(propan-2-yloxy)phosphoryl-2-methoxyethanol
CID 125471706
(1S)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]hexan-1-ol
CID 11415172
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
6-bromo-2-(1-hydroxyethyl)hexanoic acid
CID 87368284
16-bromo-1,1-diethoxyhexadecane
CID 88601641
1-bromo-11-methyldodecane
CID 15569727
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
1-bromo-20-methylhenicosane
CID 10982010
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
6-bromo-2,3-dimethylhexanoic acid
CID 18942136

Frequently Asked Questions

What is the IUPAC name of (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol?
The IUPAC name of (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol (CID 53355770) is (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol.
What is the SMILES notation for (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol?
The canonical SMILES for (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol is CC(C)OP(=O)(OC(C)C)[C@H](O)CCCCBr.
What is the InChIKey of (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol?
The InChIKey is QLFNQVNWFAHPMK-NSHDSACASA-N. The full InChI is InChI=1S/C11H24BrO4P/c1-9(2)15-17(14,16-10(3)4)11(13)7-5-6-8-12/h9-11,13H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol?
(1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol has a molecular weight of 331.19 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol is sourced from PubChem (CID 53355770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).