ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate

C16H18O4 — CID 71443761

IUPACethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18O4/c1-2-18-16(17)13-6-4-3-5-12(13)11-7-8-14-15(9-11)20-10-19-14/h3,5,7-9,12-13H,2,4,6,10H2,1H3
InChIKeyAMWIVMDZDUDPOD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.03
Rot. Bonds3

About ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate

ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 71443761) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
PubChem CID71443761
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18O4/c1-2-18-16(17)13-6-4-3-5-12(13)11-7-8-14-15(9-11)20-10-19-14/h3,5,7-9,12-13H,2,4,6,10H2,1H3
InChIKeyAMWIVMDZDUDPOD-UHFFFAOYSA-N
XLogP3.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
CID 134123121
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 2921266
ethyl (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123477
ethyl (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1042467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate (CID 71443761) is ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC=CC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is AMWIVMDZDUDPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-18-16(17)13-6-4-3-5-12(13)11-7-8-14-15(9-11)20-10-19-14/h3,5,7-9,12-13H,2,4,6,10H2,1H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate?
ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 71443761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).