(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate

C28H36O8 — CID 91069954

IUPAC(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
SMILESCCC(C)C1COC(COC(=O)c2ccccc2)O1.CCC1COC(COC(=O)c2ccccc2)O1
InChIInChI=1S/C15H20O4.C13H16O4/c1-3-11(2)13-9-17-14(19-13)10-18-15(16)12-7-5-4-6-8-12;1-2-11-8-15-12(17-11)9-16-13(14)10-6-4-3-5-7-10/h4-8,11,13-14H,3,9-10H2,1-2H3;3-7,11-12H,2,8-9H2,1H3
InChIKeyOIOLGVGBOLWHPT-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.63
Rot. Bonds9

About (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate

(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate (PubChem CID 91069954) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
PubChem CID91069954
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
SMILESCCC(C)C1COC(COC(=O)c2ccccc2)O1.CCC1COC(COC(=O)c2ccccc2)O1
InChIInChI=1S/C15H20O4.C13H16O4/c1-3-11(2)13-9-17-14(19-13)10-18-15(16)12-7-5-4-6-8-12;1-2-11-8-15-12(17-11)9-16-13(14)10-6-4-3-5-7-10/h4-8,11,13-14H,3,9-10H2,1-2H3;3-7,11-12H,2,8-9H2,1H3
InChIKeyOIOLGVGBOLWHPT-UHFFFAOYSA-N
XLogP4.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
CID 22960900
CID 22960900
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 15405120
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
pentyl benzoate;2-propyloxirane
CID 174770371
oxiran-2-ylmethyl benzenecarboperoxoate
CID 154251538
CID 158970570
CID 158970570
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
CID 163488154
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 102533707

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate?
The IUPAC name of (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate (CID 91069954) is (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate.
What is the SMILES notation for (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate?
The canonical SMILES for (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate is CCC(C)C1COC(COC(=O)c2ccccc2)O1.CCC1COC(COC(=O)c2ccccc2)O1.
What is the InChIKey of (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate?
The InChIKey is OIOLGVGBOLWHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C13H16O4/c1-3-11(2)13-9-17-14(19-13)10-18-15(16)12-7-5-4-6-8-12;1-2-11-8-15-12(17-11)9-16-13(14)10-6-4-3-5-7-10/h4-8,11,13-14H,3,9-10H2,1-2H3;3-7,11-12H,2,8-9H2,1H3.
What are the key properties of (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate?
(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate has a molecular weight of 500.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate is sourced from PubChem (CID 91069954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).