ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate

C17H20O4 — CID 18325843

IUPACethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(C)=O)C=C1c1ccccc1
InChIInChI=1S/C17H20O4/c1-3-20-17(19)15-10-9-14(21-12(2)18)11-16(15)13-7-5-4-6-8-13/h4-8,11,14-15H,3,9-10H2,1-2H3
InChIKeyJPYPYBSRNKCONI-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.97
Rot. Bonds4

About ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate

ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 18325843) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate
PubChem CID18325843
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(C)=O)C=C1c1ccccc1
InChIInChI=1S/C17H20O4/c1-3-20-17(19)15-10-9-14(21-12(2)18)11-16(15)13-7-5-4-6-8-13/h4-8,11,14-15H,3,9-10H2,1-2H3
InChIKeyJPYPYBSRNKCONI-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-hydroxy-2-phenylcyclohex-2-ene-1-carboxylate
CID 18325913
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CID 155935899
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CID 151433800
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
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CID 101154723
ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate
CID 11185554
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CID 54016895
ethyl 3-methyl-2-(2-oxopropyl)-5-phenylcyclopenta-2,4-diene-1-carboxylate
CID 10731774
cis-ethyl (1S,2R)-2-phenoxycyclopropane-1-carboxylate
CID 134969081
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CID 6421903

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate (CID 18325843) is ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate is CCOC(=O)C1CCC(OC(C)=O)C=C1c1ccccc1.
What is the InChIKey of ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is JPYPYBSRNKCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-20-17(19)15-10-9-14(21-12(2)18)11-16(15)13-7-5-4-6-8-13/h4-8,11,14-15H,3,9-10H2,1-2H3.
What are the key properties of ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate?
ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-2-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 18325843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).