ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate

C13H20O4 — CID 11345470

IUPACethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(CC2OCCO2)C=CCCC1
InChIInChI=1S/C13H20O4/c1-2-15-12(14)13(6-4-3-5-7-13)10-11-16-8-9-17-11/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyDGDQKHDWNGLQCX-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds4

About ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate

ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate (PubChem CID 11345470) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate
PubChem CID11345470
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(CC2OCCO2)C=CCCC1
InChIInChI=1S/C13H20O4/c1-2-15-12(14)13(6-4-3-5-7-13)10-11-16-8-9-17-11/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyDGDQKHDWNGLQCX-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
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

diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate
CID 57295600
diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
CID 11515597
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl (1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 14061416
ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 14061415
ethyl 1-phenylcyclopent-2-ene-1-carboxylate
CID 10420867
ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
CID 125042073
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
CID 136861606
CID 136861606
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate (CID 11345470) is ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate is CCOC(=O)C1(CC2OCCO2)C=CCCC1.
What is the InChIKey of ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is DGDQKHDWNGLQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-15-12(14)13(6-4-3-5-7-13)10-11-16-8-9-17-11/h4,6,11H,2-3,5,7-10H2,1H3.
What are the key properties of ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate?
ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11345470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).