ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate

C17H22O3 — CID 11097752

IUPACethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate
SMILESCCOC(=O)/C=C1\CCCCC1Oc1ccc(C)cc1
InChIInChI=1S/C17H22O3/c1-3-19-17(18)12-14-6-4-5-7-16(14)20-15-10-8-13(2)9-11-15/h8-12,16H,3-7H2,1-2H3/b14-12+
InChIKeyDESIVLBZUCRFOI-WYMLVPIESA-N
MW274.36 g/mol
LogP3.81
Rot. Bonds4

About ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate

ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate (PubChem CID 11097752) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate
PubChem CID11097752
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate
SMILESCCOC(=O)/C=C1\CCCCC1Oc1ccc(C)cc1
InChIInChI=1S/C17H22O3/c1-3-19-17(18)12-14-6-4-5-7-16(14)20-15-10-8-13(2)9-11-15/h8-12,16H,3-7H2,1-2H3/b14-12+
InChIKeyDESIVLBZUCRFOI-WYMLVPIESA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate?
The IUPAC name of ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate (CID 11097752) is ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate is CCOC(=O)/C=C1\CCCCC1Oc1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate?
The InChIKey is DESIVLBZUCRFOI-WYMLVPIESA-N. The full InChI is InChI=1S/C17H22O3/c1-3-19-17(18)12-14-6-4-5-7-16(14)20-15-10-8-13(2)9-11-15/h8-12,16H,3-7H2,1-2H3/b14-12+.
What are the key properties of ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate?
ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate has a molecular weight of 274.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate is sourced from PubChem (CID 11097752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).