(4-methyl-2-phenylhexyl) dihydrogen phosphate

C13H21O4P — CID 59746070

IUPAC(4-methyl-2-phenylhexyl) dihydrogen phosphate
SMILESCCC(C)CC(COP(=O)(O)O)c1ccccc1
InChIInChI=1S/C13H21O4P/c1-3-11(2)9-13(10-17-18(14,15)16)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H2,14,15,16)
InChIKeyAANPSEQCOSKGRK-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.32
Rot. Bonds7

About (4-methyl-2-phenylhexyl) dihydrogen phosphate

(4-methyl-2-phenylhexyl) dihydrogen phosphate (PubChem CID 59746070) has the molecular formula C13H21O4P and a molecular weight of 272.28 g/mol. Its IUPAC name is (4-methyl-2-phenylhexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-methyl-2-phenylhexyl) dihydrogen phosphate
PubChem CID59746070
Molecular FormulaC13H21O4P
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name(4-methyl-2-phenylhexyl) dihydrogen phosphate
SMILESCCC(C)CC(COP(=O)(O)O)c1ccccc1
InChIInChI=1S/C13H21O4P/c1-3-11(2)9-13(10-17-18(14,15)16)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H2,14,15,16)
InChIKeyAANPSEQCOSKGRK-UHFFFAOYSA-N
XLogP3.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid
CID 177263417
4-methyl-2-phenyl-N-propan-2-ylhexan-1-amine
CID 65430791
2-phenoxypropyl dihydrogen phosphate
CID 21023142
(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
4-methyl-N-(2-methylpropyl)-2-phenylhexan-1-amine
CID 65429139
1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate
CID 22095295
[amino(phenyl)methyl]-butan-2-yloxyphosphinic acid
CID 87221118
azane;pentan-3-ylbenzene
CID 19774895
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
pentan-3-ylbenzene;selenic acid
CID 175520254
2-oxo-2-(2-phenylbutoxy)acetic acid
CID 22390935

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenylhexyl) dihydrogen phosphate?
The IUPAC name of (4-methyl-2-phenylhexyl) dihydrogen phosphate (CID 59746070) is (4-methyl-2-phenylhexyl) dihydrogen phosphate.
What is the SMILES notation for (4-methyl-2-phenylhexyl) dihydrogen phosphate?
The canonical SMILES for (4-methyl-2-phenylhexyl) dihydrogen phosphate is CCC(C)CC(COP(=O)(O)O)c1ccccc1.
What is the InChIKey of (4-methyl-2-phenylhexyl) dihydrogen phosphate?
The InChIKey is AANPSEQCOSKGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O4P/c1-3-11(2)9-13(10-17-18(14,15)16)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H2,14,15,16).
What are the key properties of (4-methyl-2-phenylhexyl) dihydrogen phosphate?
(4-methyl-2-phenylhexyl) dihydrogen phosphate has a molecular weight of 272.28 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenylhexyl) dihydrogen phosphate is sourced from PubChem (CID 59746070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).