hexyl phenyl hydrogen phosphate

C12H19O4P — CID 66863526

IUPAChexyl phenyl hydrogen phosphate
SMILESCCCCCCOP(=O)(O)Oc1ccccc1
InChIInChI=1S/C12H19O4P/c1-2-3-4-8-11-15-17(13,14)16-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,13,14)
InChIKeyAOPYKOVEWYNOMU-UHFFFAOYSA-N
MW258.25 g/mol
LogP3.76
Rot. Bonds8

About hexyl phenyl hydrogen phosphate

hexyl phenyl hydrogen phosphate (PubChem CID 66863526) has the molecular formula C12H19O4P and a molecular weight of 258.25 g/mol. Its IUPAC name is hexyl phenyl hydrogen phosphate.

Molecular Properties

Compound Namehexyl phenyl hydrogen phosphate
PubChem CID66863526
Molecular FormulaC12H19O4P
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Namehexyl phenyl hydrogen phosphate
SMILESCCCCCCOP(=O)(O)Oc1ccccc1
InChIInChI=1S/C12H19O4P/c1-2-3-4-8-11-15-17(13,14)16-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,13,14)
InChIKeyAOPYKOVEWYNOMU-UHFFFAOYSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
octadecyl phenyl phosphono phosphate
CID 174802974
sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate
CID 54607997
4,4-dihydroxybutyl phenyl hydrogen phosphate
CID 175686334
[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
[hydroxy(phenoxy)phosphoryl] octadecanoate
CID 174873653
phenoxy(undecyl)phosphinic acid
CID 87383274

Frequently Asked Questions

What is the IUPAC name of hexyl phenyl hydrogen phosphate?
The IUPAC name of hexyl phenyl hydrogen phosphate (CID 66863526) is hexyl phenyl hydrogen phosphate.
What is the SMILES notation for hexyl phenyl hydrogen phosphate?
The canonical SMILES for hexyl phenyl hydrogen phosphate is CCCCCCOP(=O)(O)Oc1ccccc1.
What is the InChIKey of hexyl phenyl hydrogen phosphate?
The InChIKey is AOPYKOVEWYNOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4P/c1-2-3-4-8-11-15-17(13,14)16-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,13,14).
What are the key properties of hexyl phenyl hydrogen phosphate?
hexyl phenyl hydrogen phosphate has a molecular weight of 258.25 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl phenyl hydrogen phosphate is sourced from PubChem (CID 66863526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).