diheptyl propyl phosphate

C17H37O4P — CID 22497721

IUPACdiheptyl propyl phosphate
SMILESCCCCCCCOP(=O)(OCCC)OCCCCCCC
InChIInChI=1S/C17H37O4P/c1-4-7-9-11-13-16-20-22(18,19-15-6-3)21-17-14-12-10-8-5-2/h4-17H2,1-3H3
InChIKeyWSFLFBSRUKGAQA-UHFFFAOYSA-N
MW336.45 g/mol
LogP6.50
Rot. Bonds17

About diheptyl propyl phosphate

diheptyl propyl phosphate (PubChem CID 22497721) has the molecular formula C17H37O4P and a molecular weight of 336.45 g/mol. Its IUPAC name is diheptyl propyl phosphate.

Molecular Properties

Compound Namediheptyl propyl phosphate
PubChem CID22497721
Molecular FormulaC17H37O4P
Molecular Weight336.45 g/mol
Exact Mass336.24
IUPAC Namediheptyl propyl phosphate
SMILESCCCCCCCOP(=O)(OCCC)OCCCCCCC
InChIInChI=1S/C17H37O4P/c1-4-7-9-11-13-16-20-22(18,19-15-6-3)21-17-14-12-10-8-5-2/h4-17H2,1-3H3
InChIKeyWSFLFBSRUKGAQA-UHFFFAOYSA-N
XLogP6.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
decyl 2-hydroxyethyl propyl phosphate
CID 151935129
azane;didodecyl ethyl phosphate
CID 170436215
tris(3-pentadecoxypropyl) phosphate
CID 126525532
bis(2-bromoethyl) undecyl phosphate
CID 54074292
dodecyl hydroxy propyl phosphate
CID 21291111

Frequently Asked Questions

What is the IUPAC name of diheptyl propyl phosphate?
The IUPAC name of diheptyl propyl phosphate (CID 22497721) is diheptyl propyl phosphate.
What is the SMILES notation for diheptyl propyl phosphate?
The canonical SMILES for diheptyl propyl phosphate is CCCCCCCOP(=O)(OCCC)OCCCCCCC.
What is the InChIKey of diheptyl propyl phosphate?
The InChIKey is WSFLFBSRUKGAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O4P/c1-4-7-9-11-13-16-20-22(18,19-15-6-3)21-17-14-12-10-8-5-2/h4-17H2,1-3H3.
What are the key properties of diheptyl propyl phosphate?
diheptyl propyl phosphate has a molecular weight of 336.45 g/mol, XLogP of 6.50, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl propyl phosphate is sourced from PubChem (CID 22497721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).