ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate

C11H16O3 — CID 10976404

IUPACethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
SMILESCCOC(=O)C12CCCC1CC(=O)C2
InChIInChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3
InChIKeyHMRSZXZQFBSDSO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds2

About ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate

ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate (PubChem CID 10976404) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
PubChem CID10976404
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
SMILESCCOC(=O)C12CCCC1CC(=O)C2
InChIInChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3
InChIKeyHMRSZXZQFBSDSO-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The IUPAC name of ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate (CID 10976404) is ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate is CCOC(=O)C12CCCC1CC(=O)C2.
What is the InChIKey of ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The InChIKey is HMRSZXZQFBSDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3.
What are the key properties of ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate is sourced from PubChem (CID 10976404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).