(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate

C32H59O4P — CID 141475545

IUPAC(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
SMILESCCCCCCCCCC(CCCCCCCCC)(CCCCCCCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C32H59O4P/c1-3-5-7-9-11-14-21-27-32(31-25-19-18-20-26-31,28-22-15-12-10-8-6-4-2)29-23-16-13-17-24-30-36-37(33,34)35/h18-20,25-26H,3-17,21-24,27-30H2,1-2H3,(H2,33,34,35)
InChIKeyRYNYEKLEBYEREO-UHFFFAOYSA-N
MW538.79 g/mol
LogP10.66
Rot. Bonds26

About (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate

(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate (PubChem CID 141475545) has the molecular formula C32H59O4P and a molecular weight of 538.79 g/mol. Its IUPAC name is (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate.

Molecular Properties

Compound Name(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
PubChem CID141475545
Molecular FormulaC32H59O4P
Molecular Weight538.79 g/mol
Exact Mass538.42
IUPAC Name(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
SMILESCCCCCCCCCC(CCCCCCCCC)(CCCCCCCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C32H59O4P/c1-3-5-7-9-11-14-21-27-32(31-25-19-18-20-26-31,28-22-15-12-10-8-6-4-2)29-23-16-13-17-24-30-36-37(33,34)35/h18-20,25-26H,3-17,21-24,27-30H2,1-2H3,(H2,33,34,35)
InChIKeyRYNYEKLEBYEREO-UHFFFAOYSA-N
XLogP10.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.79
LogP ≤ 510.66
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

5-butylhexadecan-5-ylbenzene
CID 173084700
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
1,1-diphenylethyl hexyl hydrogen phosphate
CID 67462386
4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate
CID 175185706
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
CID 170842594
CID 170842594
azane;octadecyl dihydrogen phosphate
CID 87905459
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate?
The IUPAC name of (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate (CID 141475545) is (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate.
What is the SMILES notation for (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate?
The canonical SMILES for (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate is CCCCCCCCCC(CCCCCCCCC)(CCCCCCCOP(=O)(O)O)c1ccccc1.
What is the InChIKey of (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate?
The InChIKey is RYNYEKLEBYEREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59O4P/c1-3-5-7-9-11-14-21-27-32(31-25-19-18-20-26-31,28-22-15-12-10-8-6-4-2)29-23-16-13-17-24-30-36-37(33,34)35/h18-20,25-26H,3-17,21-24,27-30H2,1-2H3,(H2,33,34,35).
What are the key properties of (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate?
(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate has a molecular weight of 538.79 g/mol, XLogP of 10.66, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-nonyl-8-phenylheptadecyl) dihydrogen phosphate is sourced from PubChem (CID 141475545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).