dibutyl 3-methylbutan-2-yl phosphate

C13H29O4P — CID 58096999

IUPACdibutyl 3-methylbutan-2-yl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(C)C(C)C
InChIInChI=1S/C13H29O4P/c1-6-8-10-15-18(14,16-11-9-7-2)17-13(5)12(3)4/h12-13H,6-11H2,1-5H3
InChIKeyWLFSDQQZWHRNDF-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.79
Rot. Bonds11

About dibutyl 3-methylbutan-2-yl phosphate

dibutyl 3-methylbutan-2-yl phosphate (PubChem CID 58096999) has the molecular formula C13H29O4P and a molecular weight of 280.34 g/mol. Its IUPAC name is dibutyl 3-methylbutan-2-yl phosphate.

Molecular Properties

Compound Namedibutyl 3-methylbutan-2-yl phosphate
PubChem CID58096999
Molecular FormulaC13H29O4P
Molecular Weight280.34 g/mol
Exact Mass280.18
IUPAC Namedibutyl 3-methylbutan-2-yl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(C)C(C)C
InChIInChI=1S/C13H29O4P/c1-6-8-10-15-18(14,16-11-9-7-2)17-13(5)12(3)4/h12-13H,6-11H2,1-5H3
InChIKeyWLFSDQQZWHRNDF-UHFFFAOYSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.79
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

dibutyl 1-oxopropan-2-yl phosphate
CID 173346791
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
dihexyl 2-methylpentan-3-yl phosphate
CID 90947850
butyl diheptan-2-yl phosphate
CID 22497679
benzene;tributyl phosphate
CID 69440959
potassium tris-decyl phosphate
CID 21118666
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate
CID 142711203
1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343

Frequently Asked Questions

What is the IUPAC name of dibutyl 3-methylbutan-2-yl phosphate?
The IUPAC name of dibutyl 3-methylbutan-2-yl phosphate (CID 58096999) is dibutyl 3-methylbutan-2-yl phosphate.
What is the SMILES notation for dibutyl 3-methylbutan-2-yl phosphate?
The canonical SMILES for dibutyl 3-methylbutan-2-yl phosphate is CCCCOP(=O)(OCCCC)OC(C)C(C)C.
What is the InChIKey of dibutyl 3-methylbutan-2-yl phosphate?
The InChIKey is WLFSDQQZWHRNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O4P/c1-6-8-10-15-18(14,16-11-9-7-2)17-13(5)12(3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of dibutyl 3-methylbutan-2-yl phosphate?
dibutyl 3-methylbutan-2-yl phosphate has a molecular weight of 280.34 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 3-methylbutan-2-yl phosphate is sourced from PubChem (CID 58096999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).