[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate

C13H28NO6P — CID 87681307

IUPAC[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate
SMILESO=C(CCCCCCCCCCCCOP(=O)(O)O)NO
InChIInChI=1S/C13H28NO6P/c15-13(14-16)11-9-7-5-3-1-2-4-6-8-10-12-20-21(17,18)19/h16H,1-12H2,(H,14,15)(H2,17,18,19)
InChIKeyWTJCQPPCDSEJHE-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.89
Rot. Bonds14

About [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate

[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate (PubChem CID 87681307) has the molecular formula C13H28NO6P and a molecular weight of 325.34 g/mol. Its IUPAC name is [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate.

Molecular Properties

Compound Name[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate
PubChem CID87681307
Molecular FormulaC13H28NO6P
Molecular Weight325.34 g/mol
Exact Mass325.17
IUPAC Name[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate
SMILESO=C(CCCCCCCCCCCCOP(=O)(O)O)NO
InChIInChI=1S/C13H28NO6P/c15-13(14-16)11-9-7-5-3-1-2-4-6-8-10-12-20-21(17,18)19/h16H,1-12H2,(H,14,15)(H2,17,18,19)
InChIKeyWTJCQPPCDSEJHE-UHFFFAOYSA-N
XLogP2.89
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate?
The IUPAC name of [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate (CID 87681307) is [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate.
What is the SMILES notation for [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate?
The canonical SMILES for [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate is O=C(CCCCCCCCCCCCOP(=O)(O)O)NO.
What is the InChIKey of [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate?
The InChIKey is WTJCQPPCDSEJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO6P/c15-13(14-16)11-9-7-5-3-1-2-4-6-8-10-12-20-21(17,18)19/h16H,1-12H2,(H,14,15)(H2,17,18,19).
What are the key properties of [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate?
[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate has a molecular weight of 325.34 g/mol, XLogP of 2.89, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate is sourced from PubChem (CID 87681307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).