5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one

C9H12O2 — CID 69285950

IUPAC5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one
SMILESCOC1C=C2CC(=O)CC2C1
InChIInChI=1S/C9H12O2/c1-11-9-4-6-2-8(10)3-7(6)5-9/h4,7,9H,2-3,5H2,1H3
InChIKeyDTOWAJHONPYMOH-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds1

About 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one

5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one (PubChem CID 69285950) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one
PubChem CID69285950
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one
SMILESCOC1C=C2CC(=O)CC2C1
InChIInChI=1S/C9H12O2/c1-11-9-4-6-2-8(10)3-7(6)5-9/h4,7,9H,2-3,5H2,1H3
InChIKeyDTOWAJHONPYMOH-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one (CID 69285950) is 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one is COC1C=C2CC(=O)CC2C1.
What is the InChIKey of 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one?
The InChIKey is DTOWAJHONPYMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-9-4-6-2-8(10)3-7(6)5-9/h4,7,9H,2-3,5H2,1H3.
What are the key properties of 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one?
5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 69285950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).