3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one

C12H19NO3 — CID 154784408

IUPAC3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one
SMILESCC(=O)C(C)=NOCC1CC2CCCC2O1
InChIInChI=1S/C12H19NO3/c1-8(9(2)14)13-15-7-11-6-10-4-3-5-12(10)16-11/h10-12H,3-7H2,1-2H3
InChIKeyGFJMXIZXQJPJKU-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.93
Rot. Bonds4

About 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one

3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one (PubChem CID 154784408) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one
PubChem CID154784408
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one
SMILESCC(=O)C(C)=NOCC1CC2CCCC2O1
InChIInChI=1S/C12H19NO3/c1-8(9(2)14)13-15-7-11-6-10-4-3-5-12(10)16-11/h10-12H,3-7H2,1-2H3
InChIKeyGFJMXIZXQJPJKU-UHFFFAOYSA-N
XLogP1.93
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one (CID 154784408) is 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one is CC(=O)C(C)=NOCC1CC2CCCC2O1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one?
The InChIKey is GFJMXIZXQJPJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(9(2)14)13-15-7-11-6-10-4-3-5-12(10)16-11/h10-12H,3-7H2,1-2H3.
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one?
3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one has a molecular weight of 225.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one is sourced from PubChem (CID 154784408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).