9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate

C27H41O4P — CID 162514655

IUPAC9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate
SMILESCC(C)c1ccc(C(CCCCCCCCOP(=O)(O)O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H41O4P/c1-21(2)23-12-16-25(17-13-23)27(26-18-14-24(15-19-26)22(3)4)11-9-7-5-6-8-10-20-31-32(28,29)30/h12-19,21-22,27H,5-11,20H2,1-4H3,(H2,28,29,30)
InChIKeyIMYCVGYZAQVIEQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP7.91
Rot. Bonds14

About 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate

9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate (PubChem CID 162514655) has the molecular formula C27H41O4P and a molecular weight of 460.60 g/mol. Its IUPAC name is 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate.

Molecular Properties

Compound Name9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate
PubChem CID162514655
Molecular FormulaC27H41O4P
Molecular Weight460.60 g/mol
Exact Mass460.27
IUPAC Name9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate
SMILESCC(C)c1ccc(C(CCCCCCCCOP(=O)(O)O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H41O4P/c1-21(2)23-12-16-25(17-13-23)27(26-18-14-24(15-19-26)22(3)4)11-9-7-5-6-8-10-20-31-32(28,29)30/h12-19,21-22,27H,5-11,20H2,1-4H3,(H2,28,29,30)
InChIKeyIMYCVGYZAQVIEQ-UHFFFAOYSA-N
XLogP7.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 57.91
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

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cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
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12-phenyldodecyl dihydrogen phosphate
CID 70388670
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
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octatriacontyl dihydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate?
The IUPAC name of 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate (CID 162514655) is 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate.
What is the SMILES notation for 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate?
The canonical SMILES for 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate is CC(C)c1ccc(C(CCCCCCCCOP(=O)(O)O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate?
The InChIKey is IMYCVGYZAQVIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41O4P/c1-21(2)23-12-16-25(17-13-23)27(26-18-14-24(15-19-26)22(3)4)11-9-7-5-6-8-10-20-31-32(28,29)30/h12-19,21-22,27H,5-11,20H2,1-4H3,(H2,28,29,30).
What are the key properties of 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate?
9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate has a molecular weight of 460.60 g/mol, XLogP of 7.91, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate is sourced from PubChem (CID 162514655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).