(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one

C13H20O — CID 12967769

IUPAC(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
SMILESCC(C)C1=C[C@H]2[C@@H](C)CC[C@H]2C(=O)C1
InChIInChI=1S/C13H20O/c1-8(2)10-6-12-9(3)4-5-11(12)13(14)7-10/h6,8-9,11-12H,4-5,7H2,1-3H3/t9-,11+,12-/m0/s1
InChIKeyQCGKUVQFKYIGAV-WCQGTBRESA-N
MW192.30 g/mol
LogP3.20
Rot. Bonds1

About (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one

(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one (PubChem CID 12967769) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
PubChem CID12967769
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
SMILESCC(C)C1=C[C@H]2[C@@H](C)CC[C@H]2C(=O)C1
InChIInChI=1S/C13H20O/c1-8(2)10-6-12-9(3)4-5-11(12)13(14)7-10/h6,8-9,11-12H,4-5,7H2,1-3H3/t9-,11+,12-/m0/s1
InChIKeyQCGKUVQFKYIGAV-WCQGTBRESA-N
XLogP3.20
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 ≤ 53.20
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 (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one?
The IUPAC name of (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one (CID 12967769) is (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one.
What is the SMILES notation for (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one?
The canonical SMILES for (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one is CC(C)C1=C[C@H]2[C@@H](C)CC[C@H]2C(=O)C1.
What is the InChIKey of (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one?
The InChIKey is QCGKUVQFKYIGAV-WCQGTBRESA-N. The full InChI is InChI=1S/C13H20O/c1-8(2)10-6-12-9(3)4-5-11(12)13(14)7-10/h6,8-9,11-12H,4-5,7H2,1-3H3/t9-,11+,12-/m0/s1.
What are the key properties of (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one?
(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one has a molecular weight of 192.30 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one is sourced from PubChem (CID 12967769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).