3-bromopropyl octyl hydrogen phosphate

C11H24BrO4P — CID 170336027

IUPAC3-bromopropyl octyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OCCCBr
InChIInChI=1S/C11H24BrO4P/c1-2-3-4-5-6-7-10-15-17(13,14)16-11-8-9-12/h2-11H2,1H3,(H,13,14)
InChIKeyBKSKMHCGIYFLRA-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.27
Rot. Bonds12

About 3-bromopropyl octyl hydrogen phosphate

3-bromopropyl octyl hydrogen phosphate (PubChem CID 170336027) has the molecular formula C11H24BrO4P and a molecular weight of 331.19 g/mol. Its IUPAC name is 3-bromopropyl octyl hydrogen phosphate.

Molecular Properties

Compound Name3-bromopropyl octyl hydrogen phosphate
PubChem CID170336027
Molecular FormulaC11H24BrO4P
Molecular Weight331.19 g/mol
Exact Mass330.06
IUPAC Name3-bromopropyl octyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OCCCBr
InChIInChI=1S/C11H24BrO4P/c1-2-3-4-5-6-7-10-15-17(13,14)16-11-8-9-12/h2-11H2,1H3,(H,13,14)
InChIKeyBKSKMHCGIYFLRA-UHFFFAOYSA-N
XLogP4.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl octyl hydrogen phosphate?
The IUPAC name of 3-bromopropyl octyl hydrogen phosphate (CID 170336027) is 3-bromopropyl octyl hydrogen phosphate.
What is the SMILES notation for 3-bromopropyl octyl hydrogen phosphate?
The canonical SMILES for 3-bromopropyl octyl hydrogen phosphate is CCCCCCCCOP(=O)(O)OCCCBr.
What is the InChIKey of 3-bromopropyl octyl hydrogen phosphate?
The InChIKey is BKSKMHCGIYFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24BrO4P/c1-2-3-4-5-6-7-10-15-17(13,14)16-11-8-9-12/h2-11H2,1H3,(H,13,14).
What are the key properties of 3-bromopropyl octyl hydrogen phosphate?
3-bromopropyl octyl hydrogen phosphate has a molecular weight of 331.19 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl octyl hydrogen phosphate is sourced from PubChem (CID 170336027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).