dihexan-2-yl phenyl phosphate

C18H31O4P — CID 68798686

IUPACdihexan-2-yl phenyl phosphate
SMILESCCCCC(C)OP(=O)(Oc1ccccc1)OC(C)CCCC
InChIInChI=1S/C18H31O4P/c1-5-7-12-16(3)20-23(19,21-17(4)13-8-6-2)22-18-14-10-9-11-15-18/h9-11,14-17H,5-8,12-13H2,1-4H3
InChIKeyMYHCUFHNVQONIR-UHFFFAOYSA-N
MW342.42 g/mol
LogP6.36
Rot. Bonds12

About dihexan-2-yl phenyl phosphate

dihexan-2-yl phenyl phosphate (PubChem CID 68798686) has the molecular formula C18H31O4P and a molecular weight of 342.42 g/mol. Its IUPAC name is dihexan-2-yl phenyl phosphate.

Molecular Properties

Compound Namedihexan-2-yl phenyl phosphate
PubChem CID68798686
Molecular FormulaC18H31O4P
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Namedihexan-2-yl phenyl phosphate
SMILESCCCCC(C)OP(=O)(Oc1ccccc1)OC(C)CCCC
InChIInChI=1S/C18H31O4P/c1-5-7-12-16(3)20-23(19,21-17(4)13-8-6-2)22-18-14-10-9-11-15-18/h9-11,14-17H,5-8,12-13H2,1-4H3
InChIKeyMYHCUFHNVQONIR-UHFFFAOYSA-N
XLogP6.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropane;triphenyl phosphate
CID 91193965
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
1-azidohexan-2-yl diphenyl phosphate
CID 15441303
heptyl pentyl phenyl phosphate
CID 21454681
hexyl diphenyl phosphate
CID 13389453
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
[2-ethylhexoxy(hydroxy)phosphanyl] diphenyl phosphate
CID 174771557
1-hexoxyethyl (4-methylphenyl) phenyl phosphate
CID 126569405
2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
CID 67913752
decan-2-yloxybenzene
CID 12838331
(octylamino) diphenyl phosphate
CID 23023277
[butyl(propyl)phosphoryl]oxybenzene
CID 23081695

Frequently Asked Questions

What is the IUPAC name of dihexan-2-yl phenyl phosphate?
The IUPAC name of dihexan-2-yl phenyl phosphate (CID 68798686) is dihexan-2-yl phenyl phosphate.
What is the SMILES notation for dihexan-2-yl phenyl phosphate?
The canonical SMILES for dihexan-2-yl phenyl phosphate is CCCCC(C)OP(=O)(Oc1ccccc1)OC(C)CCCC.
What is the InChIKey of dihexan-2-yl phenyl phosphate?
The InChIKey is MYHCUFHNVQONIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O4P/c1-5-7-12-16(3)20-23(19,21-17(4)13-8-6-2)22-18-14-10-9-11-15-18/h9-11,14-17H,5-8,12-13H2,1-4H3.
What are the key properties of dihexan-2-yl phenyl phosphate?
dihexan-2-yl phenyl phosphate has a molecular weight of 342.42 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexan-2-yl phenyl phosphate is sourced from PubChem (CID 68798686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).