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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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).