5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid

C19H24O6 — CID 69443276

IUPAC5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCC(Cc2ccccc2)C2=COCO2)CO1
InChIInChI=1S/C19H24O6/c1-19(18(20)21)24-10-15(11-25-19)7-8-16(17-12-22-13-23-17)9-14-5-3-2-4-6-14/h2-6,12,15-16H,7-11,13H2,1H3,(H,20,21)
InChIKeySKSVKFLCMXJMDB-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.93
Rot. Bonds7

About 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid

5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 69443276) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID69443276
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCC(Cc2ccccc2)C2=COCO2)CO1
InChIInChI=1S/C19H24O6/c1-19(18(20)21)24-10-15(11-25-19)7-8-16(17-12-22-13-23-17)9-14-5-3-2-4-6-14/h2-6,12,15-16H,7-11,13H2,1H3,(H,20,21)
InChIKeySKSVKFLCMXJMDB-UHFFFAOYSA-N
XLogP2.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid with MolForge

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Related Compounds

ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate
CID 68692029
3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal
CID 87453615
5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762896
3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
CID 67088202
1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one
CID 67487599
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea
CID 68531834
methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 67425962
2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763056
N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68566617
2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90887355
2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 144572349
2-amino-1-(2-methyloxiran-2-yl)-3-phenylpropan-1-one
CID 59360950

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 69443276) is 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is CC1(C(=O)O)OCC(CCC(Cc2ccccc2)C2=COCO2)CO1.
What is the InChIKey of 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is SKSVKFLCMXJMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-19(18(20)21)24-10-15(11-25-19)7-8-16(17-12-22-13-23-17)9-14-5-3-2-4-6-14/h2-6,12,15-16H,7-11,13H2,1H3,(H,20,21).
What are the key properties of 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 69443276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).