6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one

C9H14O2 — CID 538568

IUPAC6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one
SMILESCC1(O)CCC2CC(=O)CC21
InChIInChI=1S/C9H14O2/c1-9(11)3-2-6-4-7(10)5-8(6)9/h6,8,11H,2-5H2,1H3
InChIKeyRABYPAMAGFOGOL-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.13
Rot. Bonds

About 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one

6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one (PubChem CID 538568) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one
PubChem CID538568
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one
SMILESCC1(O)CCC2CC(=O)CC21
InChIInChI=1S/C9H14O2/c1-9(11)3-2-6-4-7(10)5-8(6)9/h6,8,11H,2-5H2,1H3
InChIKeyRABYPAMAGFOGOL-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The IUPAC name of 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one (CID 538568) is 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one.
What is the SMILES notation for 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The canonical SMILES for 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one is CC1(O)CCC2CC(=O)CC21.
What is the InChIKey of 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The InChIKey is RABYPAMAGFOGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(11)3-2-6-4-7(10)5-8(6)9/h6,8,11H,2-5H2,1H3.
What are the key properties of 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one?
6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydropentalen-2-one is sourced from PubChem (CID 538568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).