(3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one

C13H20O — CID 11240962

IUPAC(3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@]12C
InChIInChI=1S/C13H20O/c1-9(2)11-5-6-12(3)7-10(14)8-13(11,12)4/h11H,1,5-8H2,2-4H3/t11-,12-,13-/m0/s1
InChIKeyFIMQFOONFYGXKF-AVGNSLFASA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds1

About (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one

(3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one (PubChem CID 11240962) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one
PubChem CID11240962
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@]12C
InChIInChI=1S/C13H20O/c1-9(2)11-5-6-12(3)7-10(14)8-13(11,12)4/h11H,1,5-8H2,2-4H3/t11-,12-,13-/m0/s1
InChIKeyFIMQFOONFYGXKF-AVGNSLFASA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one (CID 11240962) is (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one is C=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@]12C.
What is the InChIKey of (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is FIMQFOONFYGXKF-AVGNSLFASA-N. The full InChI is InChI=1S/C13H20O/c1-9(2)11-5-6-12(3)7-10(14)8-13(11,12)4/h11H,1,5-8H2,2-4H3/t11-,12-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
(3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-3a,6a-dimethyl-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 11240962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).