ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate

C20H22O3 — CID 54335575

IUPACethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC=CC2=C(C)CCCC2O)cc1
InChIInChI=1S/C20H22O3/c1-3-23-20(22)17-13-11-16(12-14-17)8-4-5-9-18-15(2)7-6-10-19(18)21/h5,9,11-14,19,21H,3,6-7,10H2,1-2H3
InChIKeyTVFXFKRPDBFKQT-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.63
Rot. Bonds3

About ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate

ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate (PubChem CID 54335575) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
PubChem CID54335575
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC=CC2=C(C)CCCC2O)cc1
InChIInChI=1S/C20H22O3/c1-3-23-20(22)17-13-11-16(12-14-17)8-4-5-9-18-15(2)7-6-10-19(18)21/h5,9,11-14,19,21H,3,6-7,10H2,1-2H3
InChIKeyTVFXFKRPDBFKQT-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate
CID 140780675
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CID 158724781
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ethyl 4-(azanylidyne(113C)methyl)benzoate
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ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate
CID 57153942
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
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ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
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ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
ethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate
CID 101098793
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CID 24724161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The IUPAC name of ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate (CID 54335575) is ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The canonical SMILES for ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate is CCOC(=O)c1ccc(C#CC=CC2=C(C)CCCC2O)cc1.
What is the InChIKey of ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The InChIKey is TVFXFKRPDBFKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-23-20(22)17-13-11-16(12-14-17)8-4-5-9-18-15(2)7-6-10-19(18)21/h5,9,11-14,19,21H,3,6-7,10H2,1-2H3.
What are the key properties of ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate has a molecular weight of 310.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 54335575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).