6-methyl-6,6a-dihydro-3aH-pentalen-1-one

C9H10O — CID 72755552

IUPAC6-methyl-6,6a-dihydro-3aH-pentalen-1-one
SMILESCC1C=CC2C=CC(=O)C12
InChIInChI=1S/C9H10O/c1-6-2-3-7-4-5-8(10)9(6)7/h2-7,9H,1H3
InChIKeyVVDDMSMESSQJFY-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.56
Rot. Bonds

About 6-methyl-6,6a-dihydro-3aH-pentalen-1-one

6-methyl-6,6a-dihydro-3aH-pentalen-1-one (PubChem CID 72755552) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 6-methyl-6,6a-dihydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name6-methyl-6,6a-dihydro-3aH-pentalen-1-one
PubChem CID72755552
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name6-methyl-6,6a-dihydro-3aH-pentalen-1-one
SMILESCC1C=CC2C=CC(=O)C12
InChIInChI=1S/C9H10O/c1-6-2-3-7-4-5-8(10)9(6)7/h2-7,9H,1H3
InChIKeyVVDDMSMESSQJFY-UHFFFAOYSA-N
XLogP1.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-methyl-6,6a-dihydro-3aH-pentalen-1-one?
The IUPAC name of 6-methyl-6,6a-dihydro-3aH-pentalen-1-one (CID 72755552) is 6-methyl-6,6a-dihydro-3aH-pentalen-1-one.
What is the SMILES notation for 6-methyl-6,6a-dihydro-3aH-pentalen-1-one?
The canonical SMILES for 6-methyl-6,6a-dihydro-3aH-pentalen-1-one is CC1C=CC2C=CC(=O)C12.
What is the InChIKey of 6-methyl-6,6a-dihydro-3aH-pentalen-1-one?
The InChIKey is VVDDMSMESSQJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c1-6-2-3-7-4-5-8(10)9(6)7/h2-7,9H,1H3.
What are the key properties of 6-methyl-6,6a-dihydro-3aH-pentalen-1-one?
6-methyl-6,6a-dihydro-3aH-pentalen-1-one has a molecular weight of 134.18 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6,6a-dihydro-3aH-pentalen-1-one is sourced from PubChem (CID 72755552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).