dibutyl 2,3-dimethylpentan-2-yl phosphate

C15H33O4P — CID 142757685

IUPACdibutyl 2,3-dimethylpentan-2-yl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(C)(C)C(C)CC
InChIInChI=1S/C15H33O4P/c1-7-10-12-17-20(16,18-13-11-8-2)19-15(5,6)14(4)9-3/h14H,7-13H2,1-6H3
InChIKeyWMFZUVMQKJFUOT-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.57
Rot. Bonds12

About dibutyl 2,3-dimethylpentan-2-yl phosphate

dibutyl 2,3-dimethylpentan-2-yl phosphate (PubChem CID 142757685) has the molecular formula C15H33O4P and a molecular weight of 308.40 g/mol. Its IUPAC name is dibutyl 2,3-dimethylpentan-2-yl phosphate.

Molecular Properties

Compound Namedibutyl 2,3-dimethylpentan-2-yl phosphate
PubChem CID142757685
Molecular FormulaC15H33O4P
Molecular Weight308.40 g/mol
Exact Mass308.21
IUPAC Namedibutyl 2,3-dimethylpentan-2-yl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(C)(C)C(C)CC
InChIInChI=1S/C15H33O4P/c1-7-10-12-17-20(16,18-13-11-8-2)19-15(5,6)14(4)9-3/h14H,7-13H2,1-6H3
InChIKeyWMFZUVMQKJFUOT-UHFFFAOYSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.57
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

tris(2,3-dimethylheptan-2-yl) phosphate
CID 87189657
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
dibutyl 5-propylnonan-5-yl phosphate
CID 174698819
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
butyl dihexyl phosphate
CID 22497695
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
dodecyl hydroxy propyl phosphate
CID 21291111
butyl diheptan-2-yl phosphate
CID 22497679

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-dimethylpentan-2-yl phosphate?
The IUPAC name of dibutyl 2,3-dimethylpentan-2-yl phosphate (CID 142757685) is dibutyl 2,3-dimethylpentan-2-yl phosphate.
What is the SMILES notation for dibutyl 2,3-dimethylpentan-2-yl phosphate?
The canonical SMILES for dibutyl 2,3-dimethylpentan-2-yl phosphate is CCCCOP(=O)(OCCCC)OC(C)(C)C(C)CC.
What is the InChIKey of dibutyl 2,3-dimethylpentan-2-yl phosphate?
The InChIKey is WMFZUVMQKJFUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33O4P/c1-7-10-12-17-20(16,18-13-11-8-2)19-15(5,6)14(4)9-3/h14H,7-13H2,1-6H3.
What are the key properties of dibutyl 2,3-dimethylpentan-2-yl phosphate?
dibutyl 2,3-dimethylpentan-2-yl phosphate has a molecular weight of 308.40 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-dimethylpentan-2-yl phosphate is sourced from PubChem (CID 142757685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).