[hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid

C19H41NO6P2 — CID 21054157

IUPAC[hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid
SMILESCCCCCCCCCC(CCCCCNC(=O)CC)P(=O)(O)CP(=O)(O)O
InChIInChI=1S/C19H41NO6P2/c1-3-5-6-7-8-9-11-14-18(27(22,23)17-28(24,25)26)15-12-10-13-16-20-19(21)4-2/h18H,3-17H2,1-2H3,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKeyJGCQDFXONMRPFT-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.99
Rot. Bonds18

About [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid

[hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid (PubChem CID 21054157) has the molecular formula C19H41NO6P2 and a molecular weight of 441.49 g/mol. Its IUPAC name is [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid
PubChem CID21054157
Molecular FormulaC19H41NO6P2
Molecular Weight441.49 g/mol
Exact Mass441.24
IUPAC Name[hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid
SMILESCCCCCCCCCC(CCCCCNC(=O)CC)P(=O)(O)CP(=O)(O)O
InChIInChI=1S/C19H41NO6P2/c1-3-5-6-7-8-9-11-14-18(27(22,23)17-28(24,25)26)15-12-10-13-16-20-19(21)4-2/h18H,3-17H2,1-2H3,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKeyJGCQDFXONMRPFT-UHFFFAOYSA-N
XLogP4.99
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.99
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-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid (CID 21054157) is [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid is CCCCCCCCCC(CCCCCNC(=O)CC)P(=O)(O)CP(=O)(O)O.
What is the InChIKey of [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid?
The InChIKey is JGCQDFXONMRPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO6P2/c1-3-5-6-7-8-9-11-14-18(27(22,23)17-28(24,25)26)15-12-10-13-16-20-19(21)4-2/h18H,3-17H2,1-2H3,(H,20,21)(H,22,23)(H2,24,25,26).
What are the key properties of [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid?
[hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid has a molecular weight of 441.49 g/mol, XLogP of 4.99, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[1-(propanoylamino)pentadecan-6-yl]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 21054157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).