methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate

C18H22O3 — CID 175116330

IUPACmethyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(/C=C/CC2CCCC2=O)cc1
InChIInChI=1S/C18H22O3/c1-13(18(20)21-2)15-11-9-14(10-12-15)5-3-6-16-7-4-8-17(16)19/h3,5,9-13,16H,4,6-8H2,1-2H3/b5-3+
InChIKeyAOICABKTZSBWIX-HWKANZROSA-N
MW286.37 g/mol
LogP3.74
Rot. Bonds5

About methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate

methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate (PubChem CID 175116330) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate
PubChem CID175116330
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(/C=C/CC2CCCC2=O)cc1
InChIInChI=1S/C18H22O3/c1-13(18(20)21-2)15-11-9-14(10-12-15)5-3-6-16-7-4-8-17(16)19/h3,5,9-13,16H,4,6-8H2,1-2H3/b5-3+
InChIKeyAOICABKTZSBWIX-HWKANZROSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate (CID 175116330) is methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate is COC(=O)C(C)c1ccc(/C=C/CC2CCCC2=O)cc1.
What is the InChIKey of methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate?
The InChIKey is AOICABKTZSBWIX-HWKANZROSA-N. The full InChI is InChI=1S/C18H22O3/c1-13(18(20)21-2)15-11-9-14(10-12-15)5-3-6-16-7-4-8-17(16)19/h3,5,9-13,16H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate?
methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate has a molecular weight of 286.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-(2-oxocyclopentyl)prop-1-enyl]phenyl]propanoate is sourced from PubChem (CID 175116330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).