2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one

C12H18O2 — CID 170742916

IUPAC2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one
SMILESCCC1CC(CC)C2=C(CCC2=O)O1
InChIInChI=1S/C12H18O2/c1-3-8-7-9(4-2)14-11-6-5-10(13)12(8)11/h8-9H,3-7H2,1-2H3
InChIKeyQHIBTTUICZAXSJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds2

About 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one

2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one (PubChem CID 170742916) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one.

Molecular Properties

Compound Name2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one
PubChem CID170742916
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one
SMILESCCC1CC(CC)C2=C(CCC2=O)O1
InChIInChI=1S/C12H18O2/c1-3-8-7-9(4-2)14-11-6-5-10(13)12(8)11/h8-9H,3-7H2,1-2H3
InChIKeyQHIBTTUICZAXSJ-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one?
The IUPAC name of 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one (CID 170742916) is 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one.
What is the SMILES notation for 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one?
The canonical SMILES for 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one is CCC1CC(CC)C2=C(CCC2=O)O1.
What is the InChIKey of 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one?
The InChIKey is QHIBTTUICZAXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-8-7-9(4-2)14-11-6-5-10(13)12(8)11/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one?
2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one is sourced from PubChem (CID 170742916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).