hexyl diphenyl phosphate

C18H23O4P — CID 13389453

IUPAChexyl diphenyl phosphate
SMILESCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H23O4P/c1-2-3-4-11-16-20-23(19,21-17-12-7-5-8-13-17)22-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3
InChIKeyKMSNCDKFBPJXRF-UHFFFAOYSA-N
MW334.35 g/mol
LogP5.85
Rot. Bonds10

About hexyl diphenyl phosphate

hexyl diphenyl phosphate (PubChem CID 13389453) has the molecular formula C18H23O4P and a molecular weight of 334.35 g/mol. Its IUPAC name is hexyl diphenyl phosphate.

Molecular Properties

Compound Namehexyl diphenyl phosphate
PubChem CID13389453
Molecular FormulaC18H23O4P
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Namehexyl diphenyl phosphate
SMILESCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H23O4P/c1-2-3-4-11-16-20-23(19,21-17-12-7-5-8-13-17)22-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3
InChIKeyKMSNCDKFBPJXRF-UHFFFAOYSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.35
LogP ≤ 55.85
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

heptyl pentyl phenyl phosphate
CID 21454681
octadecyl phenyl phosphono phosphate
CID 174802974
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
didodecyl (4-methylphenyl) phosphate
CID 22637276
[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049
[chloromethyl(pentoxy)phosphoryl]oxybenzene
CID 163137726
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
CID 3058504
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807

Frequently Asked Questions

What is the IUPAC name of hexyl diphenyl phosphate?
The IUPAC name of hexyl diphenyl phosphate (CID 13389453) is hexyl diphenyl phosphate.
What is the SMILES notation for hexyl diphenyl phosphate?
The canonical SMILES for hexyl diphenyl phosphate is CCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of hexyl diphenyl phosphate?
The InChIKey is KMSNCDKFBPJXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O4P/c1-2-3-4-11-16-20-23(19,21-17-12-7-5-8-13-17)22-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3.
What are the key properties of hexyl diphenyl phosphate?
hexyl diphenyl phosphate has a molecular weight of 334.35 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl diphenyl phosphate is sourced from PubChem (CID 13389453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).