ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate

C13H16O4 — CID 24727470

IUPACethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
SMILESCCOC(=O)c1cccc(CC2OCCO2)c1
InChIInChI=1S/C13H16O4/c1-2-15-13(14)11-5-3-4-10(8-11)9-12-16-6-7-17-12/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeyGWVKSJQGCRGSTB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.78
Rot. Bonds4

About ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate

ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate (PubChem CID 24727470) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
PubChem CID24727470
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
SMILESCCOC(=O)c1cccc(CC2OCCO2)c1
InChIInChI=1S/C13H16O4/c1-2-15-13(14)11-5-3-4-10(8-11)9-12-16-6-7-17-12/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeyGWVKSJQGCRGSTB-UHFFFAOYSA-N
XLogP1.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(aminomethyl)benzoate
CID 15079215
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
2-(1,3-dioxolan-2-yl)-1-(3-ethylphenyl)ethanone
CID 103543782
ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727471
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
ethyl 3-[3-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724678
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
ethyl 3-(125I)iodobenzoate
CID 122674762

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate?
The IUPAC name of ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate (CID 24727470) is ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate.
What is the SMILES notation for ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate?
The canonical SMILES for ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate is CCOC(=O)c1cccc(CC2OCCO2)c1.
What is the InChIKey of ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate?
The InChIKey is GWVKSJQGCRGSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-15-13(14)11-5-3-4-10(8-11)9-12-16-6-7-17-12/h3-5,8,12H,2,6-7,9H2,1H3.
What are the key properties of ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate?
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate is sourced from PubChem (CID 24727470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).