ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate

C17H22O3 — CID 162702669

IUPACethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)CCC(OC)C1
InChIInChI=1S/C17H22O3/c1-4-20-17(18)16-11-14(19-3)9-10-15(16)13-7-5-12(2)6-8-13/h5-8,14H,4,9-11H2,1-3H3
InChIKeyRFJHMUBJYIIHQP-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.51
Rot. Bonds4

About ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate

ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate (PubChem CID 162702669) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate
PubChem CID162702669
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)CCC(OC)C1
InChIInChI=1S/C17H22O3/c1-4-20-17(18)16-11-14(19-3)9-10-15(16)13-7-5-12(2)6-8-13/h5-8,14H,4,9-11H2,1-3H3
InChIKeyRFJHMUBJYIIHQP-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate (CID 162702669) is ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate is CCOC(=O)C1=C(c2ccc(C)cc2)CCC(OC)C1.
What is the InChIKey of ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate?
The InChIKey is RFJHMUBJYIIHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-20-17(18)16-11-14(19-3)9-10-15(16)13-7-5-12(2)6-8-13/h5-8,14H,4,9-11H2,1-3H3.
What are the key properties of ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate?
ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 162702669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).