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

C8H12O2 — CID 556691

IUPAC4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1CC2CCC(O)C2C1
InChIInChI=1S/C8H12O2/c9-6-3-5-1-2-8(10)7(5)4-6/h5,7-8,10H,1-4H2
InChIKeyCAHILNJOBCUYPG-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.74
Rot. Bonds

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

4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 556691) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID556691
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1CC2CCC(O)C2C1
InChIInChI=1S/C8H12O2/c9-6-3-5-1-2-8(10)7(5)4-6/h5,7-8,10H,1-4H2
InChIKeyCAHILNJOBCUYPG-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 556691) is 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1CC2CCC(O)C2C1.
What is the InChIKey of 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is CAHILNJOBCUYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c9-6-3-5-1-2-8(10)7(5)4-6/h5,7-8,10H,1-4H2.
What are the key properties of 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 140.18 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 556691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).