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

C17H22O3 — CID 66651995

IUPACethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate
SMILESCCOC(=O)/C=C1\CCCCC1c1ccc(OC)cc1
InChIInChI=1S/C17H22O3/c1-3-20-17(18)12-14-6-4-5-7-16(14)13-8-10-15(19-2)11-9-13/h8-12,16H,3-7H2,1-2H3/b14-12+
InChIKeyPZTLCMQZEYXTHX-WYMLVPIESA-N
MW274.36 g/mol
LogP3.84
Rot. Bonds4

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

ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate (PubChem CID 66651995) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate
PubChem CID66651995
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate
SMILESCCOC(=O)/C=C1\CCCCC1c1ccc(OC)cc1
InChIInChI=1S/C17H22O3/c1-3-20-17(18)12-14-6-4-5-7-16(14)13-8-10-15(19-2)11-9-13/h8-12,16H,3-7H2,1-2H3/b14-12+
InChIKeyPZTLCMQZEYXTHX-WYMLVPIESA-N
XLogP3.84
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 ≤ 53.84
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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Related Compounds

ethyl 2-[2-(3-methoxyphenyl)cyclopentylidene]acetate
CID 54452584
ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate
CID 11097752
ethyl (2E)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopentylidene]acetate
CID 10802142
2-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylic acid
CID 137371720
(2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid
CID 13366674
ethyl 2-[3-(4-methoxyphenyl)cyclopent-2-en-1-ylidene]acetate
CID 73188801
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 177408696
(2E)-2-[2-(4-chlorophenyl)cyclohexylidene]acetic acid
CID 82244917
ethyl (2Z)-2-(2-tert-butylcyclopentylidene)acetate
CID 165488646
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate?
The IUPAC name of ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate (CID 66651995) is ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate is CCOC(=O)/C=C1\CCCCC1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate?
The InChIKey is PZTLCMQZEYXTHX-WYMLVPIESA-N. The full InChI is InChI=1S/C17H22O3/c1-3-20-17(18)12-14-6-4-5-7-16(14)13-8-10-15(19-2)11-9-13/h8-12,16H,3-7H2,1-2H3/b14-12+.
What are the key properties of ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate?
ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate has a molecular weight of 274.36 g/mol, XLogP of 3.84, 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-methoxyphenyl)cyclohexylidene]acetate is sourced from PubChem (CID 66651995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).