4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

C11H16O2 — CID 135274360

IUPAC4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCOCC1C(C)=CC2CC(=O)CC21
InChIInChI=1S/C11H16O2/c1-7-3-8-4-9(12)5-10(8)11(7)6-13-2/h3,8,10-11H,4-6H2,1-2H3
InChIKeyQXLIZXKFGGBSON-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.80
Rot. Bonds2

About 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 135274360) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
PubChem CID135274360
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCOCC1C(C)=CC2CC(=O)CC21
InChIInChI=1S/C11H16O2/c1-7-3-8-4-9(12)5-10(8)11(7)6-13-2/h3,8,10-11H,4-6H2,1-2H3
InChIKeyQXLIZXKFGGBSON-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.80
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 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (CID 135274360) is 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is COCC1C(C)=CC2CC(=O)CC21.
What is the InChIKey of 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is QXLIZXKFGGBSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-3-8-4-9(12)5-10(8)11(7)6-13-2/h3,8,10-11H,4-6H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 135274360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).