dibutyl 5-propylnonan-5-yl phosphate

C20H43O4P — CID 174698819

IUPACdibutyl 5-propylnonan-5-yl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(CCC)(CCCC)CCCC
InChIInChI=1S/C20H43O4P/c1-6-11-16-20(15-10-5,17-12-7-2)24-25(21,22-18-13-8-3)23-19-14-9-4/h6-19H2,1-5H3
InChIKeyCMMZHJLKLIEWNZ-UHFFFAOYSA-N
MW378.53 g/mol
LogP7.66
Rot. Bonds18

About dibutyl 5-propylnonan-5-yl phosphate

dibutyl 5-propylnonan-5-yl phosphate (PubChem CID 174698819) has the molecular formula C20H43O4P and a molecular weight of 378.53 g/mol. Its IUPAC name is dibutyl 5-propylnonan-5-yl phosphate.

Molecular Properties

Compound Namedibutyl 5-propylnonan-5-yl phosphate
PubChem CID174698819
Molecular FormulaC20H43O4P
Molecular Weight378.53 g/mol
Exact Mass378.29
IUPAC Namedibutyl 5-propylnonan-5-yl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(CCC)(CCCC)CCCC
InChIInChI=1S/C20H43O4P/c1-6-11-16-20(15-10-5,17-12-7-2)24-25(21,22-18-13-8-3)23-19-14-9-4/h6-19H2,1-5H3
InChIKeyCMMZHJLKLIEWNZ-UHFFFAOYSA-N
XLogP7.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 57.66
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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Frequently Asked Questions

What is the IUPAC name of dibutyl 5-propylnonan-5-yl phosphate?
The IUPAC name of dibutyl 5-propylnonan-5-yl phosphate (CID 174698819) is dibutyl 5-propylnonan-5-yl phosphate.
What is the SMILES notation for dibutyl 5-propylnonan-5-yl phosphate?
The canonical SMILES for dibutyl 5-propylnonan-5-yl phosphate is CCCCOP(=O)(OCCCC)OC(CCC)(CCCC)CCCC.
What is the InChIKey of dibutyl 5-propylnonan-5-yl phosphate?
The InChIKey is CMMZHJLKLIEWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O4P/c1-6-11-16-20(15-10-5,17-12-7-2)24-25(21,22-18-13-8-3)23-19-14-9-4/h6-19H2,1-5H3.
What are the key properties of dibutyl 5-propylnonan-5-yl phosphate?
dibutyl 5-propylnonan-5-yl phosphate has a molecular weight of 378.53 g/mol, XLogP of 7.66, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 5-propylnonan-5-yl phosphate is sourced from PubChem (CID 174698819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).