methyl octyl hydrogen phosphate

C9H21O4P — CID 13032455

IUPACmethyl octyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OC
InChIInChI=1S/C9H21O4P/c1-3-4-5-6-7-8-9-13-14(10,11)12-2/h3-9H2,1-2H3,(H,10,11)
InChIKeyOKEUUXNKMFMNAS-UHFFFAOYSA-N
MW224.24 g/mol
LogP3.11
Rot. Bonds9

About methyl octyl hydrogen phosphate

methyl octyl hydrogen phosphate (PubChem CID 13032455) has the molecular formula C9H21O4P and a molecular weight of 224.24 g/mol. Its IUPAC name is methyl octyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl octyl hydrogen phosphate
PubChem CID13032455
Molecular FormulaC9H21O4P
Molecular Weight224.24 g/mol
Exact Mass224.12
IUPAC Namemethyl octyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OC
InChIInChI=1S/C9H21O4P/c1-3-4-5-6-7-8-9-13-14(10,11)12-2/h3-9H2,1-2H3,(H,10,11)
InChIKeyOKEUUXNKMFMNAS-UHFFFAOYSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl pentadecyl hydrogen phosphate
CID 175295583
azane;methyl octyl hydrogen phosphate
CID 175087561
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043
butyl heptyl hydrogen phosphate
CID 86151412
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274

Frequently Asked Questions

What is the IUPAC name of methyl octyl hydrogen phosphate?
The IUPAC name of methyl octyl hydrogen phosphate (CID 13032455) is methyl octyl hydrogen phosphate.
What is the SMILES notation for methyl octyl hydrogen phosphate?
The canonical SMILES for methyl octyl hydrogen phosphate is CCCCCCCCOP(=O)(O)OC.
What is the InChIKey of methyl octyl hydrogen phosphate?
The InChIKey is OKEUUXNKMFMNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O4P/c1-3-4-5-6-7-8-9-13-14(10,11)12-2/h3-9H2,1-2H3,(H,10,11).
What are the key properties of methyl octyl hydrogen phosphate?
methyl octyl hydrogen phosphate has a molecular weight of 224.24 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octyl hydrogen phosphate is sourced from PubChem (CID 13032455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).