tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate

C21H30O3 — CID 123419260

IUPACtert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate
SMILESCOc1ccccc1C1=CCCCC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30O3/c1-21(2,3)24-20(22)14-13-16-9-5-6-10-17(15-16)18-11-7-8-12-19(18)23-4/h7-8,10-12,16H,5-6,9,13-15H2,1-4H3
InChIKeyFXVUGAUXKSTHJA-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate

tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate (PubChem CID 123419260) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate
PubChem CID123419260
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nametert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate
SMILESCOc1ccccc1C1=CCCCC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30O3/c1-21(2,3)24-20(22)14-13-16-9-5-6-10-17(15-16)18-11-7-8-12-19(18)23-4/h7-8,10-12,16H,5-6,9,13-15H2,1-4H3
InChIKeyFXVUGAUXKSTHJA-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate (CID 123419260) is tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate is COc1ccccc1C1=CCCCC(CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate?
The InChIKey is FXVUGAUXKSTHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-21(2,3)24-20(22)14-13-16-9-5-6-10-17(15-16)18-11-7-8-12-19(18)23-4/h7-8,10-12,16H,5-6,9,13-15H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate?
tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate has a molecular weight of 330.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate is sourced from PubChem (CID 123419260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).