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

C13H16O4 — CID 24727471

IUPACethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
SMILESCCOC(=O)c1ccccc1CC1OCCO1
InChIInChI=1S/C13H16O4/c1-2-15-13(14)11-6-4-3-5-10(11)9-12-16-7-8-17-12/h3-6,12H,2,7-9H2,1H3
InChIKeyFZZNNVUUEWJYHV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.78
Rot. Bonds4

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

ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate (PubChem CID 24727471) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
PubChem CID24727471
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
SMILESCCOC(=O)c1ccccc1CC1OCCO1
InChIInChI=1S/C13H16O4/c1-2-15-13(14)11-6-4-3-5-10(11)9-12-16-7-8-17-12/h3-6,12H,2,7-9H2,1H3
InChIKeyFZZNNVUUEWJYHV-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

acetic acid;ethyl 2-ethylbenzoate
CID 162337312
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727470
ethyl 2-(2-bromoprop-2-enyl)benzoate
CID 24721796
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
ethyl 2-[2-(4-acetylpiperazin-1-yl)ethyl]benzoate
CID 54278341
ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate
CID 155934705
ethyl 2-cyclopropylbenzoate
CID 118105330
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
CID 146599542

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate?
The IUPAC name of ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate (CID 24727471) is ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate.
What is the SMILES notation for ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate?
The canonical SMILES for ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate is CCOC(=O)c1ccccc1CC1OCCO1.
What is the InChIKey of ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate?
The InChIKey is FZZNNVUUEWJYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-15-13(14)11-6-4-3-5-10(11)9-12-16-7-8-17-12/h3-6,12H,2,7-9H2,1H3.
What are the key properties of ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate?
ethyl 2-(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 2-(1,3-dioxolan-2-ylmethyl)benzoate is sourced from PubChem (CID 24727471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).