bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate

C22H39O4P — CID 154167603

IUPACbis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate
SMILESCC(C)COP(=O)(OCC(C)C)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C22H39O4P/c1-17(2)14-24-27(23,25-15-18(3)4)26-20-12-10-19(11-13-20)22(8,9)16-21(5,6)7/h10-13,17-18H,14-16H2,1-9H3
InChIKeyIOSLCKOEHMAZJM-UHFFFAOYSA-N
MW398.52 g/mol
LogP7.23
Rot. Bonds10

About bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate

bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate (PubChem CID 154167603) has the molecular formula C22H39O4P and a molecular weight of 398.52 g/mol. Its IUPAC name is bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate.

Molecular Properties

Compound Namebis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate
PubChem CID154167603
Molecular FormulaC22H39O4P
Molecular Weight398.52 g/mol
Exact Mass398.26
IUPAC Namebis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate
SMILESCC(C)COP(=O)(OCC(C)C)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C22H39O4P/c1-17(2)14-24-27(23,25-15-18(3)4)26-20-12-10-19(11-13-20)22(8,9)16-21(5,6)7/h10-13,17-18H,14-16H2,1-9H3
InChIKeyIOSLCKOEHMAZJM-UHFFFAOYSA-N
XLogP7.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylphenyl) 2-methylpropyl phosphate
CID 172710371
2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate
CID 101208825
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 174932770
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
1-(1,1,2,2-tetrafluoroethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 15514819
1-methoxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-amine
CID 107506531
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
(4-methylphenyl) 2-methylpropyl hydrogen phosphate
CID 175181889
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate?
The IUPAC name of bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate (CID 154167603) is bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate.
What is the SMILES notation for bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate?
The canonical SMILES for bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate is CC(C)COP(=O)(OCC(C)C)Oc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate?
The InChIKey is IOSLCKOEHMAZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O4P/c1-17(2)14-24-27(23,25-15-18(3)4)26-20-12-10-19(11-13-20)22(8,9)16-21(5,6)7/h10-13,17-18H,14-16H2,1-9H3.
What are the key properties of bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate?
bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate has a molecular weight of 398.52 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate is sourced from PubChem (CID 154167603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).