3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C8H12O — CID 12654975

IUPAC3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1CC2CCCC2C1
InChIInChI=1S/C8H12O/c9-8-4-6-2-1-3-7(6)5-8/h6-7H,1-5H2
InChIKeyZOUYMLXOFDNVRK-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.77
Rot. Bonds

About 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 12654975) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID12654975
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1CC2CCCC2C1
InChIInChI=1S/C8H12O/c9-8-4-6-2-1-3-7(6)5-8/h6-7H,1-5H2
InChIKeyZOUYMLXOFDNVRK-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 12654975) is 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1CC2CCCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is ZOUYMLXOFDNVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c9-8-4-6-2-1-3-7(6)5-8/h6-7H,1-5H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 124.18 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 12654975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).