4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate

C18H31O4P — CID 175185706

IUPAC4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate
SMILESCCCCCC(CCCOP(=O)(O)O)C(C)(C)c1ccccc1
InChIInChI=1S/C18H31O4P/c1-4-5-7-11-17(14-10-15-22-23(19,20)21)18(2,3)16-12-8-6-9-13-16/h6,8-9,12-13,17H,4-5,7,10-11,14-15H2,1-3H3,(H2,19,20,21)
InChIKeyPSDGNZJNIRUAKH-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.05
Rot. Bonds11

About 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate

4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate (PubChem CID 175185706) has the molecular formula C18H31O4P and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate.

Molecular Properties

Compound Name4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate
PubChem CID175185706
Molecular FormulaC18H31O4P
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate
SMILESCCCCCC(CCCOP(=O)(O)O)C(C)(C)c1ccccc1
InChIInChI=1S/C18H31O4P/c1-4-5-7-11-17(14-10-15-22-23(19,20)21)18(2,3)16-12-8-6-9-13-16/h6,8-9,12-13,17H,4-5,7,10-11,14-15H2,1-3H3,(H2,19,20,21)
InChIKeyPSDGNZJNIRUAKH-UHFFFAOYSA-N
XLogP5.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
CID 141475545
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
1,1-diphenylethyl hexyl hydrogen phosphate
CID 67462386
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
butyl dihydrogen phosphate;methanamine;naphthalene
CID 159050884
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
CID 151774645
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
6,6-diphenylhexyl dihydrogen phosphate
CID 139923067
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate?
The IUPAC name of 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate (CID 175185706) is 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate.
What is the SMILES notation for 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate?
The canonical SMILES for 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate is CCCCCC(CCCOP(=O)(O)O)C(C)(C)c1ccccc1.
What is the InChIKey of 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate?
The InChIKey is PSDGNZJNIRUAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O4P/c1-4-5-7-11-17(14-10-15-22-23(19,20)21)18(2,3)16-12-8-6-9-13-16/h6,8-9,12-13,17H,4-5,7,10-11,14-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate?
4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate has a molecular weight of 342.42 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate is sourced from PubChem (CID 175185706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).