ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate

C13H18O5 — CID 135040257

IUPACethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate
SMILESC=CCOC(=O)OC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C13H18O5/c1-3-9-17-13(15)18-11-8-6-5-7-10(11)12(14)16-4-2/h3H,1,4-9H2,2H3
InChIKeyOAMLWBZJRSYNCB-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.72
Rot. Bonds5

About ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate

ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate (PubChem CID 135040257) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate
PubChem CID135040257
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate
SMILESC=CCOC(=O)OC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C13H18O5/c1-3-9-17-13(15)18-11-8-6-5-7-10(11)12(14)16-4-2/h3H,1,4-9H2,2H3
InChIKeyOAMLWBZJRSYNCB-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate (CID 135040257) is ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate is C=CCOC(=O)OC1=C(C(=O)OCC)CCCC1.
What is the InChIKey of ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate?
The InChIKey is OAMLWBZJRSYNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-9-17-13(15)18-11-8-6-5-7-10(11)12(14)16-4-2/h3H,1,4-9H2,2H3.
What are the key properties of ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate?
ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 135040257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).