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

C9H14O2 — CID 20681927

IUPAC4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCC1CC(C)C2C(=O)OCC12
InChIInChI=1S/C9H14O2/c1-5-3-6(2)8-7(5)4-11-9(8)10/h5-8H,3-4H2,1-2H3
InChIKeyKMKYROGUNBKTJR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.45
Rot. Bonds

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

4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 20681927) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID20681927
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCC1CC(C)C2C(=O)OCC12
InChIInChI=1S/C9H14O2/c1-5-3-6(2)8-7(5)4-11-9(8)10/h5-8H,3-4H2,1-2H3
InChIKeyKMKYROGUNBKTJR-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 20681927) is 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is CC1CC(C)C2C(=O)OCC12.
What is the InChIKey of 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is KMKYROGUNBKTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-3-6(2)8-7(5)4-11-9(8)10/h5-8H,3-4H2,1-2H3.
What are the key properties of 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 20681927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).