(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one

C11H16O — CID 95565198

IUPAC(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one
SMILESCC1=CC[C@H]2[C@@H]1C(=O)CC2(C)C
InChIInChI=1S/C11H16O/c1-7-4-5-8-10(7)9(12)6-11(8,2)3/h4,8,10H,5-6H2,1-3H3/t8-,10+/m0/s1
InChIKeyHEXNBUQTFRBAPR-WCBMZHEXSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds

About (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one

(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one (PubChem CID 95565198) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one
PubChem CID95565198
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one
SMILESCC1=CC[C@H]2[C@@H]1C(=O)CC2(C)C
InChIInChI=1S/C11H16O/c1-7-4-5-8-10(7)9(12)6-11(8,2)3/h4,8,10H,5-6H2,1-3H3/t8-,10+/m0/s1
InChIKeyHEXNBUQTFRBAPR-WCBMZHEXSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one (CID 95565198) is (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one is CC1=CC[C@H]2[C@@H]1C(=O)CC2(C)C.
What is the InChIKey of (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one?
The InChIKey is HEXNBUQTFRBAPR-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16O/c1-7-4-5-8-10(7)9(12)6-11(8,2)3/h4,8,10H,5-6H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one?
(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 95565198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).