benzene;tributyl phosphate

C18H33O4P — CID 69440959

IUPACbenzene;tributyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCC.c1ccccc1
InChIInChI=1S/C12H27O4P.C6H6/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;1-2-4-6-5-3-1/h4-12H2,1-3H3;1-6H
InChIKeyOEVFXIJMQBOART-UHFFFAOYSA-N
MW344.43 g/mol
LogP6.23
Rot. Bonds12

About benzene;tributyl phosphate

benzene;tributyl phosphate (PubChem CID 69440959) has the molecular formula C18H33O4P and a molecular weight of 344.43 g/mol. Its IUPAC name is benzene;tributyl phosphate.

Molecular Properties

Compound Namebenzene;tributyl phosphate
PubChem CID69440959
Molecular FormulaC18H33O4P
Molecular Weight344.43 g/mol
Exact Mass344.21
IUPAC Namebenzene;tributyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCC.c1ccccc1
InChIInChI=1S/C12H27O4P.C6H6/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;1-2-4-6-5-3-1/h4-12H2,1-3H3;1-6H
InChIKeyOEVFXIJMQBOART-UHFFFAOYSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.43
LogP ≤ 56.23
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

terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
bis(2-aminoethyl) butyl phosphate
CID 3023662
diheptyl propyl phosphate
CID 22497721
alumane;trioctyl phosphate
CID 175071420
methane;trioctyl phosphate
CID 174464331
potassium tris-decyl phosphate
CID 21118666

Frequently Asked Questions

What is the IUPAC name of benzene;tributyl phosphate?
The IUPAC name of benzene;tributyl phosphate (CID 69440959) is benzene;tributyl phosphate.
What is the SMILES notation for benzene;tributyl phosphate?
The canonical SMILES for benzene;tributyl phosphate is CCCCOP(=O)(OCCCC)OCCCC.c1ccccc1.
What is the InChIKey of benzene;tributyl phosphate?
The InChIKey is OEVFXIJMQBOART-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P.C6H6/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;1-2-4-6-5-3-1/h4-12H2,1-3H3;1-6H.
What are the key properties of benzene;tributyl phosphate?
benzene;tributyl phosphate has a molecular weight of 344.43 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tributyl phosphate is sourced from PubChem (CID 69440959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).