ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate

C20H24O2 — CID 11185554

IUPACethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(C#Cc2ccccc2)C(CC)=C1C
InChIInChI=1S/C20H24O2/c1-4-18-15(3)19(20(21)22-5-2)14-13-17(18)12-11-16-9-7-6-8-10-16/h6-10,17,19H,4-5,13-14H2,1-3H3
InChIKeySHNRBJJWKFIOQE-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.35
Rot. Bonds3

About ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate

ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate (PubChem CID 11185554) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate
PubChem CID11185554
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Nameethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(C#Cc2ccccc2)C(CC)=C1C
InChIInChI=1S/C20H24O2/c1-4-18-15(3)19(20(21)22-5-2)14-13-17(18)12-11-16-9-7-6-8-10-16/h6-10,17,19H,4-5,13-14H2,1-3H3
InChIKeySHNRBJJWKFIOQE-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101024758
ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
CID 79490156
3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid
CID 54057914
ethyl 3-ethyl-2-methyl-4-prop-2-enylcyclohex-2-ene-1-carboxylate
CID 177491564
ethyl 4-hydroxy-2-phenylcyclohex-2-ene-1-carboxylate
CID 18325913
ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
CID 24813037
3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 100918509
ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate
CID 18325843
cis-ethyl (1S,2R)-2-phenoxycyclopropane-1-carboxylate
CID 134969081
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate (CID 11185554) is ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate is CCOC(=O)C1CCC(C#Cc2ccccc2)C(CC)=C1C.
What is the InChIKey of ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is SHNRBJJWKFIOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-4-18-15(3)19(20(21)22-5-2)14-13-17(18)12-11-16-9-7-6-8-10-16/h6-10,17,19H,4-5,13-14H2,1-3H3.
What are the key properties of ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate?
ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11185554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).