1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one

C13H20O — CID 10583913

IUPAC1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1CC[C@H]2CC=C[C@H]21
InChIInChI=1S/C13H20O/c1-13(2,3)12(14)11-8-7-9-5-4-6-10(9)11/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyOAGMUZHGERYJAJ-MXWKQRLJSA-N
MW192.30 g/mol
LogP3.20
Rot. Bonds1

About 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one

1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 10583913) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one
PubChem CID10583913
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1CC[C@H]2CC=C[C@H]21
InChIInChI=1S/C13H20O/c1-13(2,3)12(14)11-8-7-9-5-4-6-10(9)11/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyOAGMUZHGERYJAJ-MXWKQRLJSA-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 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one (CID 10583913) is 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@H]1CC[C@H]2CC=C[C@H]21.
What is the InChIKey of 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OAGMUZHGERYJAJ-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H20O/c1-13(2,3)12(14)11-8-7-9-5-4-6-10(9)11/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one?
1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-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 1-[(1S,3aS,6aS)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10583913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).