hexyl (2-hydroxyphenyl) hydrogen phosphate

C12H19O5P — CID 10978666

IUPAChexyl (2-hydroxyphenyl) hydrogen phosphate
SMILESCCCCCCOP(=O)(O)Oc1ccccc1O
InChIInChI=1S/C12H19O5P/c1-2-3-4-7-10-16-18(14,15)17-12-9-6-5-8-11(12)13/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,14,15)
InChIKeyOECWTQNBDIULND-UHFFFAOYSA-N
MW274.25 g/mol
LogP3.47
Rot. Bonds8

About hexyl (2-hydroxyphenyl) hydrogen phosphate

hexyl (2-hydroxyphenyl) hydrogen phosphate (PubChem CID 10978666) has the molecular formula C12H19O5P and a molecular weight of 274.25 g/mol. Its IUPAC name is hexyl (2-hydroxyphenyl) hydrogen phosphate.

Molecular Properties

Compound Namehexyl (2-hydroxyphenyl) hydrogen phosphate
PubChem CID10978666
Molecular FormulaC12H19O5P
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Namehexyl (2-hydroxyphenyl) hydrogen phosphate
SMILESCCCCCCOP(=O)(O)Oc1ccccc1O
InChIInChI=1S/C12H19O5P/c1-2-3-4-7-10-16-18(14,15)17-12-9-6-5-8-11(12)13/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,14,15)
InChIKeyOECWTQNBDIULND-UHFFFAOYSA-N
XLogP3.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
CID 71410364
2-hydroxyethyl (2-hydroxyphenyl) hydrogen phosphate
CID 139450592
2-tridecoxyphenol
CID 67178320
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
CID 10741527

Frequently Asked Questions

What is the IUPAC name of hexyl (2-hydroxyphenyl) hydrogen phosphate?
The IUPAC name of hexyl (2-hydroxyphenyl) hydrogen phosphate (CID 10978666) is hexyl (2-hydroxyphenyl) hydrogen phosphate.
What is the SMILES notation for hexyl (2-hydroxyphenyl) hydrogen phosphate?
The canonical SMILES for hexyl (2-hydroxyphenyl) hydrogen phosphate is CCCCCCOP(=O)(O)Oc1ccccc1O.
What is the InChIKey of hexyl (2-hydroxyphenyl) hydrogen phosphate?
The InChIKey is OECWTQNBDIULND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O5P/c1-2-3-4-7-10-16-18(14,15)17-12-9-6-5-8-11(12)13/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,14,15).
What are the key properties of hexyl (2-hydroxyphenyl) hydrogen phosphate?
hexyl (2-hydroxyphenyl) hydrogen phosphate has a molecular weight of 274.25 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2-hydroxyphenyl) hydrogen phosphate is sourced from PubChem (CID 10978666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).