decyl propyl hydrogen phosphate

C13H29O4P — CID 87587050

IUPACdecyl propyl hydrogen phosphate
SMILESCCCCCCCCCCOP(=O)(O)OCCC
InChIInChI=1S/C13H29O4P/c1-3-5-6-7-8-9-10-11-13-17-18(14,15)16-12-4-2/h3-13H2,1-2H3,(H,14,15)
InChIKeySGTQRTVTKDGJDO-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.67
Rot. Bonds13

About decyl propyl hydrogen phosphate

decyl propyl hydrogen phosphate (PubChem CID 87587050) has the molecular formula C13H29O4P and a molecular weight of 280.34 g/mol. Its IUPAC name is decyl propyl hydrogen phosphate.

Molecular Properties

Compound Namedecyl propyl hydrogen phosphate
PubChem CID87587050
Molecular FormulaC13H29O4P
Molecular Weight280.34 g/mol
Exact Mass280.18
IUPAC Namedecyl propyl hydrogen phosphate
SMILESCCCCCCCCCCOP(=O)(O)OCCC
InChIInChI=1S/C13H29O4P/c1-3-5-6-7-8-9-10-11-13-17-18(14,15)16-12-4-2/h3-13H2,1-2H3,(H,14,15)
InChIKeySGTQRTVTKDGJDO-UHFFFAOYSA-N
XLogP4.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.67
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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
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
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
acetic acid;dioctyl hydrogen phosphate
CID 175176967
dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
CID 87504266
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of decyl propyl hydrogen phosphate?
The IUPAC name of decyl propyl hydrogen phosphate (CID 87587050) is decyl propyl hydrogen phosphate.
What is the SMILES notation for decyl propyl hydrogen phosphate?
The canonical SMILES for decyl propyl hydrogen phosphate is CCCCCCCCCCOP(=O)(O)OCCC.
What is the InChIKey of decyl propyl hydrogen phosphate?
The InChIKey is SGTQRTVTKDGJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O4P/c1-3-5-6-7-8-9-10-11-13-17-18(14,15)16-12-4-2/h3-13H2,1-2H3,(H,14,15).
What are the key properties of decyl propyl hydrogen phosphate?
decyl propyl hydrogen phosphate has a molecular weight of 280.34 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl propyl hydrogen phosphate is sourced from PubChem (CID 87587050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).