(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate

C14H18O4 — CID 163980482

IUPAC(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)COC(C)(C)O1
InChIInChI=1S/C14H18O4/c1-13(2)17-10-14(3,18-13)9-16-12(15)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeySXYAHGBHQBKMGE-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.38
Rot. Bonds3

About (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate

(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate (PubChem CID 163980482) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
PubChem CID163980482
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)COC(C)(C)O1
InChIInChI=1S/C14H18O4/c1-13(2)17-10-14(3,18-13)9-16-12(15)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeySXYAHGBHQBKMGE-UHFFFAOYSA-N
XLogP2.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129150140
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate
CID 20781351
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate?
The IUPAC name of (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate (CID 163980482) is (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate.
What is the SMILES notation for (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate?
The canonical SMILES for (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate is CC1(COC(=O)c2ccccc2)COC(C)(C)O1.
What is the InChIKey of (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate?
The InChIKey is SXYAHGBHQBKMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2)17-10-14(3,18-13)9-16-12(15)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate?
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate is sourced from PubChem (CID 163980482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).