dibutyl [(E)-prop-1-enyl] phosphate

C11H23O4P — CID 5372398

IUPACdibutyl [(E)-prop-1-enyl] phosphate
SMILESC/C=C/OP(=O)(OCCCC)OCCCC
InChIInChI=1S/C11H23O4P/c1-4-7-10-14-16(12,13-9-6-3)15-11-8-5-2/h6,9H,4-5,7-8,10-11H2,1-3H3/b9-6+
InChIKeyBXIRZDVZEWARFA-RMKNXTFCSA-N
MW250.27 g/mol
LogP4.28
Rot. Bonds10

About dibutyl [(E)-prop-1-enyl] phosphate

dibutyl [(E)-prop-1-enyl] phosphate (PubChem CID 5372398) has the molecular formula C11H23O4P and a molecular weight of 250.27 g/mol. Its IUPAC name is dibutyl [(E)-prop-1-enyl] phosphate.

Molecular Properties

Compound Namedibutyl [(E)-prop-1-enyl] phosphate
PubChem CID5372398
Molecular FormulaC11H23O4P
Molecular Weight250.27 g/mol
Exact Mass250.13
IUPAC Namedibutyl [(E)-prop-1-enyl] phosphate
SMILESC/C=C/OP(=O)(OCCCC)OCCCC
InChIInChI=1S/C11H23O4P/c1-4-7-10-14-16(12,13-9-6-3)15-11-8-5-2/h6,9H,4-5,7-8,10-11H2,1-3H3/b9-6+
InChIKeyBXIRZDVZEWARFA-RMKNXTFCSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
prop-1-enyl propyl hydrogen phosphate
CID 87732909
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
bis(2-aminoethyl) butyl phosphate
CID 3023662
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
[3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 173331984

Frequently Asked Questions

What is the IUPAC name of dibutyl [(E)-prop-1-enyl] phosphate?
The IUPAC name of dibutyl [(E)-prop-1-enyl] phosphate (CID 5372398) is dibutyl [(E)-prop-1-enyl] phosphate.
What is the SMILES notation for dibutyl [(E)-prop-1-enyl] phosphate?
The canonical SMILES for dibutyl [(E)-prop-1-enyl] phosphate is C/C=C/OP(=O)(OCCCC)OCCCC.
What is the InChIKey of dibutyl [(E)-prop-1-enyl] phosphate?
The InChIKey is BXIRZDVZEWARFA-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H23O4P/c1-4-7-10-14-16(12,13-9-6-3)15-11-8-5-2/h6,9H,4-5,7-8,10-11H2,1-3H3/b9-6+.
What are the key properties of dibutyl [(E)-prop-1-enyl] phosphate?
dibutyl [(E)-prop-1-enyl] phosphate has a molecular weight of 250.27 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl [(E)-prop-1-enyl] phosphate is sourced from PubChem (CID 5372398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).