3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C12H20O3 — CID 21035798

IUPAC3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCCOC1OC(=O)C2C(C)CCC2C1C
InChIInChI=1S/C12H20O3/c1-4-14-12-8(3)9-6-5-7(2)10(9)11(13)15-12/h7-10,12H,4-6H2,1-3H3
InChIKeySQKOYPMIMBRHSW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.20
Rot. Bonds2

About 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 21035798) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID21035798
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCCOC1OC(=O)C2C(C)CCC2C1C
InChIInChI=1S/C12H20O3/c1-4-14-12-8(3)9-6-5-7(2)10(9)11(13)15-12/h7-10,12H,4-6H2,1-3H3
InChIKeySQKOYPMIMBRHSW-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 21035798) is 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is CCOC1OC(=O)C2C(C)CCC2C1C.
What is the InChIKey of 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is SQKOYPMIMBRHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-14-12-8(3)9-6-5-7(2)10(9)11(13)15-12/h7-10,12H,4-6H2,1-3H3.
What are the key properties of 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 21035798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).