sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate

C20H26NaO4P — CID 23696500

IUPACsodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate
SMILESCC(C)CCCOP(=O)([O-])Oc1ccc(CCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C20H27O4P.Na/c1-17(2)7-6-16-23-25(21,22)24-20-14-12-19(13-15-20)11-10-18-8-4-3-5-9-18;/h3-5,8-9,12-15,17H,6-7,10-11,16H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyZURDLVQOSSSKTC-UHFFFAOYSA-M
MW384.39 g/mol
LogP1.78
Rot. Bonds10

About sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate

sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate (PubChem CID 23696500) has the molecular formula C20H26NaO4P and a molecular weight of 384.39 g/mol. Its IUPAC name is sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate.

Molecular Properties

Compound Namesodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate
PubChem CID23696500
Molecular FormulaC20H26NaO4P
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Namesodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate
SMILESCC(C)CCCOP(=O)([O-])Oc1ccc(CCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C20H27O4P.Na/c1-17(2)7-6-16-23-25(21,22)24-20-14-12-19(13-15-20)11-10-18-8-4-3-5-9-18;/h3-5,8-9,12-15,17H,6-7,10-11,16H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyZURDLVQOSSSKTC-UHFFFAOYSA-M
XLogP1.78
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.78
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

sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate
CID 23696505
sodium [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]phenyl] phenyl phosphate
CID 23696469
bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)
CID 173454909
benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate
CID 23696466
benzyl(trimethyl)azanium;dibutyl phosphate
CID 23216360
butoxy(2-phenylethyl)phosphinic acid
CID 150976148
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
(dibenzylamino) phenyl phosphate
CID 23023265
disodium;18-phenyloctadecoxy phosphate
CID 175401662
bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)
CID 88827177

Frequently Asked Questions

What is the IUPAC name of sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate?
The IUPAC name of sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate (CID 23696500) is sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate.
What is the SMILES notation for sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate?
The canonical SMILES for sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate is CC(C)CCCOP(=O)([O-])Oc1ccc(CCc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate?
The InChIKey is ZURDLVQOSSSKTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27O4P.Na/c1-17(2)7-6-16-23-25(21,22)24-20-14-12-19(13-15-20)11-10-18-8-4-3-5-9-18;/h3-5,8-9,12-15,17H,6-7,10-11,16H2,1-2H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate?
sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate has a molecular weight of 384.39 g/mol, XLogP of 1.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate is sourced from PubChem (CID 23696500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).