[hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid

C15H33NO6P2 — CID 21054156

IUPAC[hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid
SMILESCCC(=O)NCCCCCCCCCCCP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C15H33NO6P2/c1-2-15(17)16-12-10-8-6-4-3-5-7-9-11-13-23(18,19)14-24(20,21)22/h2-14H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)
InChIKeyKDPCLGKKSMNCSJ-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.43
Rot. Bonds15

About [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid

[hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid (PubChem CID 21054156) has the molecular formula C15H33NO6P2 and a molecular weight of 385.38 g/mol. Its IUPAC name is [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid
PubChem CID21054156
Molecular FormulaC15H33NO6P2
Molecular Weight385.38 g/mol
Exact Mass385.18
IUPAC Name[hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid
SMILESCCC(=O)NCCCCCCCCCCCP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C15H33NO6P2/c1-2-15(17)16-12-10-8-6-4-3-5-7-9-11-13-23(18,19)14-24(20,21)22/h2-14H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)
InChIKeyKDPCLGKKSMNCSJ-UHFFFAOYSA-N
XLogP3.43
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.43
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid (CID 21054156) is [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid is CCC(=O)NCCCCCCCCCCCP(=O)(O)CP(=O)(O)O.
What is the InChIKey of [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid?
The InChIKey is KDPCLGKKSMNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO6P2/c1-2-15(17)16-12-10-8-6-4-3-5-7-9-11-13-23(18,19)14-24(20,21)22/h2-14H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22).
What are the key properties of [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid?
[hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid has a molecular weight of 385.38 g/mol, XLogP of 3.43, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[11-(propanoylamino)undecyl]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 21054156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).