dibutyl 1-oxopropan-2-yl phosphate

C11H23O5P — CID 173346791

IUPACdibutyl 1-oxopropan-2-yl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(C)C=O
InChIInChI=1S/C11H23O5P/c1-4-6-8-14-17(13,15-9-7-5-2)16-11(3)10-12/h10-11H,4-9H2,1-3H3
InChIKeyCHFYQYNRPHDXRW-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.33
Rot. Bonds11

About dibutyl 1-oxopropan-2-yl phosphate

dibutyl 1-oxopropan-2-yl phosphate (PubChem CID 173346791) has the molecular formula C11H23O5P and a molecular weight of 266.27 g/mol. Its IUPAC name is dibutyl 1-oxopropan-2-yl phosphate.

Molecular Properties

Compound Namedibutyl 1-oxopropan-2-yl phosphate
PubChem CID173346791
Molecular FormulaC11H23O5P
Molecular Weight266.27 g/mol
Exact Mass266.13
IUPAC Namedibutyl 1-oxopropan-2-yl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(C)C=O
InChIInChI=1S/C11H23O5P/c1-4-6-8-14-17(13,15-9-7-5-2)16-11(3)10-12/h10-11H,4-9H2,1-3H3
InChIKeyCHFYQYNRPHDXRW-UHFFFAOYSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tributyl phosphate;trihydrochloride
CID 173157313
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
butyl diheptan-2-yl phosphate
CID 22497679
butyl dihexyl phosphate
CID 22497695
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
dihexyl 2-methylpentan-3-yl phosphate
CID 90947850
1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950

Frequently Asked Questions

What is the IUPAC name of dibutyl 1-oxopropan-2-yl phosphate?
The IUPAC name of dibutyl 1-oxopropan-2-yl phosphate (CID 173346791) is dibutyl 1-oxopropan-2-yl phosphate.
What is the SMILES notation for dibutyl 1-oxopropan-2-yl phosphate?
The canonical SMILES for dibutyl 1-oxopropan-2-yl phosphate is CCCCOP(=O)(OCCCC)OC(C)C=O.
What is the InChIKey of dibutyl 1-oxopropan-2-yl phosphate?
The InChIKey is CHFYQYNRPHDXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O5P/c1-4-6-8-14-17(13,15-9-7-5-2)16-11(3)10-12/h10-11H,4-9H2,1-3H3.
What are the key properties of dibutyl 1-oxopropan-2-yl phosphate?
dibutyl 1-oxopropan-2-yl phosphate has a molecular weight of 266.27 g/mol, XLogP of 3.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 1-oxopropan-2-yl phosphate is sourced from PubChem (CID 173346791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).