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

C11H18O2 — CID 85299327

IUPAC6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
SMILESCC1(C)CC2(C)CCC(O)C2C1=O
InChIInChI=1S/C11H18O2/c1-10(2)6-11(3)5-4-7(12)8(11)9(10)13/h7-8,12H,4-6H2,1-3H3
InChIKeyGARJDKVIPQIGFK-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds

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

6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one (PubChem CID 85299327) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one.

Molecular Properties

Compound Name6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
PubChem CID85299327
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
SMILESCC1(C)CC2(C)CCC(O)C2C1=O
InChIInChI=1S/C11H18O2/c1-10(2)6-11(3)5-4-7(12)8(11)9(10)13/h7-8,12H,4-6H2,1-3H3
InChIKeyGARJDKVIPQIGFK-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one?
The IUPAC name of 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one (CID 85299327) is 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one.
What is the SMILES notation for 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one?
The canonical SMILES for 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one is CC1(C)CC2(C)CCC(O)C2C1=O.
What is the InChIKey of 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one?
The InChIKey is GARJDKVIPQIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)6-11(3)5-4-7(12)8(11)9(10)13/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one?
6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one is sourced from PubChem (CID 85299327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).