4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C11H18O2 — CID 22979008

IUPAC4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCCC1CC(CC)C2C(=O)OCC12
InChIInChI=1S/C11H18O2/c1-3-7-5-8(4-2)10-9(7)6-13-11(10)12/h7-10H,3-6H2,1-2H3
InChIKeyMKJBIDVQWNGRRC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.23
Rot. Bonds2

About 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 22979008) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID22979008
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCCC1CC(CC)C2C(=O)OCC12
InChIInChI=1S/C11H18O2/c1-3-7-5-8(4-2)10-9(7)6-13-11(10)12/h7-10H,3-6H2,1-2H3
InChIKeyMKJBIDVQWNGRRC-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 22979008) is 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is CCC1CC(CC)C2C(=O)OCC12.
What is the InChIKey of 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is MKJBIDVQWNGRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-7-5-8(4-2)10-9(7)6-13-11(10)12/h7-10H,3-6H2,1-2H3.
What are the key properties of 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 22979008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).