4-hexoxy-5-oxo-4,5-diphenylpentanoic acid

C23H28O4 — CID 154411602

IUPAC4-hexoxy-5-oxo-4,5-diphenylpentanoic acid
SMILESCCCCCCOC(CCC(=O)O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O4/c1-2-3-4-11-18-27-23(17-16-21(24)25,20-14-9-6-10-15-20)22(26)19-12-7-5-8-13-19/h5-10,12-15H,2-4,11,16-18H2,1H3,(H,24,25)
InChIKeyGLPHUEAQQZCEPS-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.23
Rot. Bonds12

About 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid

4-hexoxy-5-oxo-4,5-diphenylpentanoic acid (PubChem CID 154411602) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid.

Molecular Properties

Compound Name4-hexoxy-5-oxo-4,5-diphenylpentanoic acid
PubChem CID154411602
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name4-hexoxy-5-oxo-4,5-diphenylpentanoic acid
SMILESCCCCCCOC(CCC(=O)O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O4/c1-2-3-4-11-18-27-23(17-16-21(24)25,20-14-9-6-10-15-20)22(26)19-12-7-5-8-13-19/h5-10,12-15H,2-4,11,16-18H2,1H3,(H,24,25)
InChIKeyGLPHUEAQQZCEPS-UHFFFAOYSA-N
XLogP5.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-1,2,3-triphenylpropan-1-one
CID 154411590
2-(2-aminoethoxy)-1,2-diphenylpentan-1-one
CID 67632369
(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate
CID 87118727
hexyl benzoate
CID 23235
octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate
CID 70622951
CID 162308343
CID 162308343
1-octadecoxy-1-phenylethanol
CID 175437177
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
benzoic acid;1-pentoxypentane
CID 70815519
4-[phenyl(dipropoxy)methyl]dodecanoic acid
CID 151517898
2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane
CID 70615987

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid?
The IUPAC name of 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid (CID 154411602) is 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid.
What is the SMILES notation for 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid?
The canonical SMILES for 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid is CCCCCCOC(CCC(=O)O)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid?
The InChIKey is GLPHUEAQQZCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-2-3-4-11-18-27-23(17-16-21(24)25,20-14-9-6-10-15-20)22(26)19-12-7-5-8-13-19/h5-10,12-15H,2-4,11,16-18H2,1H3,(H,24,25).
What are the key properties of 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid?
4-hexoxy-5-oxo-4,5-diphenylpentanoic acid has a molecular weight of 368.47 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-5-oxo-4,5-diphenylpentanoic acid is sourced from PubChem (CID 154411602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).