4,5,6,6a-tetrahydro-1H-pentalen-2-one

C8H10O — CID 578893

IUPAC4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESO=C1C=C2CCCC2C1
InChIInChI=1S/C8H10O/c9-8-4-6-2-1-3-7(6)5-8/h4,7H,1-3,5H2
InChIKeyOWBPKUZFLHCXCR-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.69
Rot. Bonds

About 4,5,6,6a-tetrahydro-1H-pentalen-2-one

4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 578893) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID578893
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESO=C1C=C2CCCC2C1
InChIInChI=1S/C8H10O/c9-8-4-6-2-1-3-7(6)5-8/h4,7H,1-3,5H2
InChIKeyOWBPKUZFLHCXCR-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 578893) is 4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 4,5,6,6a-tetrahydro-1H-pentalen-2-one is O=C1C=C2CCCC2C1.
What is the InChIKey of 4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is OWBPKUZFLHCXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c9-8-4-6-2-1-3-7(6)5-8/h4,7H,1-3,5H2.
What are the key properties of 4,5,6,6a-tetrahydro-1H-pentalen-2-one?
4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 122.17 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 578893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).