2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid

C17H22O6 — CID 91055272

IUPAC2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid
SMILESCC(CC(C)C(=O)OC1COC(c2ccccc2)OC1)C(=O)O
InChIInChI=1S/C17H22O6/c1-11(15(18)19)8-12(2)16(20)23-14-9-21-17(22-10-14)13-6-4-3-5-7-13/h3-7,11-12,14,17H,8-10H2,1-2H3,(H,18,19)
InChIKeyUYJGNQXCALSCIE-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.39
Rot. Bonds6

About 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid

2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid (PubChem CID 91055272) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid
PubChem CID91055272
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid
SMILESCC(CC(C)C(=O)OC1COC(c2ccccc2)OC1)C(=O)O
InChIInChI=1S/C17H22O6/c1-11(15(18)19)8-12(2)16(20)23-14-9-21-17(22-10-14)13-6-4-3-5-7-13/h3-7,11-12,14,17H,8-10H2,1-2H3,(H,18,19)
InChIKeyUYJGNQXCALSCIE-UHFFFAOYSA-N
XLogP2.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
CID 102258181
(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
CID 12541251
1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate
CID 19884220
2-phenyl-5-[6-[(2-phenyl-1,3-dioxan-5-yl)oxy]hexoxy]-1,3-dioxane
CID 59848177
3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate
CID 11627526
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
2-phenyl-1,3-dioxane-5-carbonyl chloride
CID 18682418
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol
CID 14176964
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
(5-hydroxyoxolan-3-yl) 2-methylbutanoate
CID 59372752
2-phenyl-5-prop-2-ynoxy-1,3-dioxane
CID 134275643

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid?
The IUPAC name of 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid (CID 91055272) is 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid.
What is the SMILES notation for 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid?
The canonical SMILES for 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid is CC(CC(C)C(=O)OC1COC(c2ccccc2)OC1)C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid?
The InChIKey is UYJGNQXCALSCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-11(15(18)19)8-12(2)16(20)23-14-9-21-17(22-10-14)13-6-4-3-5-7-13/h3-7,11-12,14,17H,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid?
2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid is sourced from PubChem (CID 91055272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).