ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate

C12H18O5 — CID 172878107

IUPACethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)OC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C12H18O5/c1-3-15-11(13)9-7-5-6-8-10(9)17-12(14)16-4-2/h3-8H2,1-2H3
InChIKeyXAHCLHUQRSYYQH-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.55
Rot. Bonds4

About ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate

ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate (PubChem CID 172878107) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate
PubChem CID172878107
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)OC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C12H18O5/c1-3-15-11(13)9-7-5-6-8-10(9)17-12(14)16-4-2/h3-8H2,1-2H3
InChIKeyXAHCLHUQRSYYQH-UHFFFAOYSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate (CID 172878107) is ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate is CCOC(=O)OC1=C(C(=O)OCC)CCCC1.
What is the InChIKey of ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate?
The InChIKey is XAHCLHUQRSYYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-15-11(13)9-7-5-6-8-10(9)17-12(14)16-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate?
ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxycarbonyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 172878107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).