3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid

C22H35O5P — CID 69294654

IUPAC3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid
SMILESCCCCCC(C(CC(C)C1CCCO1)C(=O)O)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C22H35O5P/c1-3-4-6-13-21(28(25,26)16-18-10-7-5-8-11-18)19(22(23)24)15-17(2)20-12-9-14-27-20/h5,7-8,10-11,17,19-21H,3-4,6,9,12-16H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyBENYBYBKEZIZBF-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.31
Rot. Bonds12

About 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid

3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid (PubChem CID 69294654) has the molecular formula C22H35O5P and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid.

Molecular Properties

Compound Name3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid
PubChem CID69294654
Molecular FormulaC22H35O5P
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Name3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid
SMILESCCCCCC(C(CC(C)C1CCCO1)C(=O)O)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C22H35O5P/c1-3-4-6-13-21(28(25,26)16-18-10-7-5-8-11-18)19(22(23)24)15-17(2)20-12-9-14-27-20/h5,7-8,10-11,17,19-21H,3-4,6,9,12-16H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyBENYBYBKEZIZBF-UHFFFAOYSA-N
XLogP5.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
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 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid?
The IUPAC name of 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid (CID 69294654) is 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid.
What is the SMILES notation for 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid?
The canonical SMILES for 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid is CCCCCC(C(CC(C)C1CCCO1)C(=O)O)P(=O)(O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid?
The InChIKey is BENYBYBKEZIZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35O5P/c1-3-4-6-13-21(28(25,26)16-18-10-7-5-8-11-18)19(22(23)24)15-17(2)20-12-9-14-27-20/h5,7-8,10-11,17,19-21H,3-4,6,9,12-16H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid?
3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid has a molecular weight of 410.49 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid is sourced from PubChem (CID 69294654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).