5-propyloctan-2-yl dihydrogen phosphate

C11H25O4P — CID 87908969

IUPAC5-propyloctan-2-yl dihydrogen phosphate
SMILESCCCC(CCC)CCC(C)OP(=O)(O)O
InChIInChI=1S/C11H25O4P/c1-4-6-11(7-5-2)9-8-10(3)15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyAOCOAOUZADYQPJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.48
Rot. Bonds9

About 5-propyloctan-2-yl dihydrogen phosphate

5-propyloctan-2-yl dihydrogen phosphate (PubChem CID 87908969) has the molecular formula C11H25O4P and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-propyloctan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name5-propyloctan-2-yl dihydrogen phosphate
PubChem CID87908969
Molecular FormulaC11H25O4P
Molecular Weight252.29 g/mol
Exact Mass252.15
IUPAC Name5-propyloctan-2-yl dihydrogen phosphate
SMILESCCCC(CCC)CCC(C)OP(=O)(O)O
InChIInChI=1S/C11H25O4P/c1-4-6-11(7-5-2)9-8-10(3)15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyAOCOAOUZADYQPJ-UHFFFAOYSA-N
XLogP3.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
heptan-4-yl dihydrogen phosphate
CID 18763997
methyl pentan-2-yl hydrogen phosphate
CID 138486874
tert-butyl(pentan-2-yloxy)phosphinic acid
CID 71328132
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
1-ethoxypropan-2-yl dihydrogen phosphate
CID 139431125
6-methylnonan-4-yl dihydrogen phosphate
CID 152606222
4,7-dimethyldecan-5-yl dihydrogen phosphate
CID 87908960
2-propylpentylphosphonic acid
CID 172756070
1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate
CID 139834702
5-propylnonan-2-yl carbamate
CID 90320212
henicosan-4-yl dihydrogen phosphate
CID 175269897

Frequently Asked Questions

What is the IUPAC name of 5-propyloctan-2-yl dihydrogen phosphate?
The IUPAC name of 5-propyloctan-2-yl dihydrogen phosphate (CID 87908969) is 5-propyloctan-2-yl dihydrogen phosphate.
What is the SMILES notation for 5-propyloctan-2-yl dihydrogen phosphate?
The canonical SMILES for 5-propyloctan-2-yl dihydrogen phosphate is CCCC(CCC)CCC(C)OP(=O)(O)O.
What is the InChIKey of 5-propyloctan-2-yl dihydrogen phosphate?
The InChIKey is AOCOAOUZADYQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25O4P/c1-4-6-11(7-5-2)9-8-10(3)15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H2,12,13,14).
What are the key properties of 5-propyloctan-2-yl dihydrogen phosphate?
5-propyloctan-2-yl dihydrogen phosphate has a molecular weight of 252.29 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyloctan-2-yl dihydrogen phosphate is sourced from PubChem (CID 87908969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).