dibutyl (2-propan-2-ylphenyl) phosphate

C17H29O4P — CID 68581735

IUPACdibutyl (2-propan-2-ylphenyl) phosphate
SMILESCCCCOP(=O)(OCCCC)Oc1ccccc1C(C)C
InChIInChI=1S/C17H29O4P/c1-5-7-13-19-22(18,20-14-8-6-2)21-17-12-10-9-11-16(17)15(3)4/h9-12,15H,5-8,13-14H2,1-4H3
InChIKeyYNNMAKHCPBRNEI-UHFFFAOYSA-N
MW328.39 g/mol
LogP5.93
Rot. Bonds11

About dibutyl (2-propan-2-ylphenyl) phosphate

dibutyl (2-propan-2-ylphenyl) phosphate (PubChem CID 68581735) has the molecular formula C17H29O4P and a molecular weight of 328.39 g/mol. Its IUPAC name is dibutyl (2-propan-2-ylphenyl) phosphate.

Molecular Properties

Compound Namedibutyl (2-propan-2-ylphenyl) phosphate
PubChem CID68581735
Molecular FormulaC17H29O4P
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Namedibutyl (2-propan-2-ylphenyl) phosphate
SMILESCCCCOP(=O)(OCCCC)Oc1ccccc1C(C)C
InChIInChI=1S/C17H29O4P/c1-5-7-13-19-22(18,20-14-8-6-2)21-17-12-10-9-11-16(17)15(3)4/h9-12,15H,5-8,13-14H2,1-4H3
InChIKeyYNNMAKHCPBRNEI-UHFFFAOYSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.93
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

1-octoxy-2-propan-2-ylbenzene
CID 64765685
benzene;tributyl phosphate
CID 69440959
heptyl pentyl phenyl phosphate
CID 21454681
1-diphenylphosphoryloxy-2-propan-2-ylbenzene
CID 118862439
(2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate
CID 88755851
3-butoxy-N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4956700
hexyl diphenyl phosphate
CID 13389453
N-butyl-4-(2-propan-2-ylphenoxy)butan-1-amine
CID 2247450
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
CID 6422970
1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene
CID 25065173
didodecyl (4-methylphenyl) phosphate
CID 22637276

Frequently Asked Questions

What is the IUPAC name of dibutyl (2-propan-2-ylphenyl) phosphate?
The IUPAC name of dibutyl (2-propan-2-ylphenyl) phosphate (CID 68581735) is dibutyl (2-propan-2-ylphenyl) phosphate.
What is the SMILES notation for dibutyl (2-propan-2-ylphenyl) phosphate?
The canonical SMILES for dibutyl (2-propan-2-ylphenyl) phosphate is CCCCOP(=O)(OCCCC)Oc1ccccc1C(C)C.
What is the InChIKey of dibutyl (2-propan-2-ylphenyl) phosphate?
The InChIKey is YNNMAKHCPBRNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O4P/c1-5-7-13-19-22(18,20-14-8-6-2)21-17-12-10-9-11-16(17)15(3)4/h9-12,15H,5-8,13-14H2,1-4H3.
What are the key properties of dibutyl (2-propan-2-ylphenyl) phosphate?
dibutyl (2-propan-2-ylphenyl) phosphate has a molecular weight of 328.39 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2-propan-2-ylphenyl) phosphate is sourced from PubChem (CID 68581735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).