ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate

C14H20O4 — CID 10944902

IUPACethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
SMILESCCOC(=O)/C=C1\CCCC\C1=C/C(=O)OCC
InChIInChI=1S/C14H20O4/c1-3-17-13(15)9-11-7-5-6-8-12(11)10-14(16)18-4-2/h9-10H,3-8H2,1-2H3/b11-9+,12-10+
InChIKeySREAMHWNAYIWJB-WGDLNXRISA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds4

About ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate

ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate (PubChem CID 10944902) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
PubChem CID10944902
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
SMILESCCOC(=O)/C=C1\CCCC\C1=C/C(=O)OCC
InChIInChI=1S/C14H20O4/c1-3-17-13(15)9-11-7-5-6-8-12(11)10-14(16)18-4-2/h9-10H,3-8H2,1-2H3/b11-9+,12-10+
InChIKeySREAMHWNAYIWJB-WGDLNXRISA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopentylidene]acetate
CID 10802142
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
2-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylic acid
CID 137371720
ethyl (2E)-2-[(2Z)-2-[2-aminoethyl(methyl)hydrazinylidene]cyclooctylidene]acetate
CID 142262283
ethyl (2Z)-2-(thiolan-2-ylidene)acetate
CID 14960020
ethyl (2Z)-2-(1-methyl-6,7-dihydro-5H-indol-4-ylidene)acetate
CID 69074858
ethyl (2Z)-2-(2-tert-butylcyclopentylidene)acetate
CID 165488646
ethyl (2Z)-2-(2,3-dihydroinden-1-ylidene)acetate
CID 23288817
ethyl 3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 57360807
cyclohexanone;ethyl 2-oxoacetate
CID 88772549

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate (CID 10944902) is ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate is CCOC(=O)/C=C1\CCCC\C1=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate?
The InChIKey is SREAMHWNAYIWJB-WGDLNXRISA-N. The full InChI is InChI=1S/C14H20O4/c1-3-17-13(15)9-11-7-5-6-8-12(11)10-14(16)18-4-2/h9-10H,3-8H2,1-2H3/b11-9+,12-10+.
What are the key properties of ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate?
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate has a molecular weight of 252.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate is sourced from PubChem (CID 10944902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).