(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate

C17H24O4 — CID 90344642

IUPAC(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1COC(C)(Cc2ccccc2)O1
InChIInChI=1S/C17H24O4/c1-13(2)9-16(18)19-11-15-12-20-17(3,21-15)10-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3
InChIKeyIQZVEEBYLUOFJB-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.95
Rot. Bonds6

About (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate

(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate (PubChem CID 90344642) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate
PubChem CID90344642
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1COC(C)(Cc2ccccc2)O1
InChIInChI=1S/C17H24O4/c1-13(2)9-16(18)19-11-15-12-20-17(3,21-15)10-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3
InChIKeyIQZVEEBYLUOFJB-UHFFFAOYSA-N
XLogP2.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phenethyl butyrate
CID 7658
Phenylethyl 2-methylbutyrate
CID 520148
Phenethyl isobutyrate
CID 7655
Phenylethyl isovalerate
CID 8792
Phenylacetaldehyde 2,3-butylene glycol acetal
CID 230525
1-Phenyl-2-propyl butyrate
CID 19857768
Benzeneacetic acid, (tetrahydro-2-furanyl)methyl ester
CID 95395
2-Phenylpropanal propylene glycol acetal
CID 236687
Phenethyl 2-ethylbutanoate
CID 80585
4-Methyl-2-(phenylmethyl)-1,3-dioxolane
CID 50936913
1,3-Dioxolane-4-methanol, 2-benzyl-2-methyl-
CID 21896
Benzeneethanol, alpha-(2-methylpropyl)-, acetate
CID 16205306

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate?
The IUPAC name of (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate (CID 90344642) is (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate?
The canonical SMILES for (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate is CC(C)CC(=O)OCC1COC(C)(Cc2ccccc2)O1.
What is the InChIKey of (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate?
The InChIKey is IQZVEEBYLUOFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(2)9-16(18)19-11-15-12-20-17(3,21-15)10-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3.
What are the key properties of (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate?
(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 90344642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).