ethyl 3-(1-methylcyclopropyl)benzoate

C13H16O2 — CID 163599215

IUPACethyl 3-(1-methylcyclopropyl)benzoate
SMILESCCOC(=O)c1cccc(C2(C)CC2)c1
InChIInChI=1S/C13H16O2/c1-3-15-12(14)10-5-4-6-11(9-10)13(2)7-8-13/h4-6,9H,3,7-8H2,1-2H3
InChIKeyGWDOXDAEIAUOOX-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.91
Rot. Bonds3

About ethyl 3-(1-methylcyclopropyl)benzoate

ethyl 3-(1-methylcyclopropyl)benzoate (PubChem CID 163599215) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl 3-(1-methylcyclopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1-methylcyclopropyl)benzoate
PubChem CID163599215
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethyl 3-(1-methylcyclopropyl)benzoate
SMILESCCOC(=O)c1cccc(C2(C)CC2)c1
InChIInChI=1S/C13H16O2/c1-3-15-12(14)10-5-4-6-11(9-10)13(2)7-8-13/h4-6,9H,3,7-8H2,1-2H3
InChIKeyGWDOXDAEIAUOOX-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 154094188
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylcyclopropyl)benzoate?
The IUPAC name of ethyl 3-(1-methylcyclopropyl)benzoate (CID 163599215) is ethyl 3-(1-methylcyclopropyl)benzoate.
What is the SMILES notation for ethyl 3-(1-methylcyclopropyl)benzoate?
The canonical SMILES for ethyl 3-(1-methylcyclopropyl)benzoate is CCOC(=O)c1cccc(C2(C)CC2)c1.
What is the InChIKey of ethyl 3-(1-methylcyclopropyl)benzoate?
The InChIKey is GWDOXDAEIAUOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-15-12(14)10-5-4-6-11(9-10)13(2)7-8-13/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-(1-methylcyclopropyl)benzoate?
ethyl 3-(1-methylcyclopropyl)benzoate has a molecular weight of 204.27 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylcyclopropyl)benzoate is sourced from PubChem (CID 163599215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).