1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone

C14H22O — CID 11564707

IUPAC1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C14H22O/c1-9-4-7-13-12(8-9)6-5-10(2)14(13)11(3)15/h5-6,9-10,12-14H,4,7-8H2,1-3H3/t9-,10-,12-,13-,14+/m0/s1
InChIKeyQTECEEICVLPRJI-OIAGVMEESA-N
MW206.33 g/mol
LogP3.45
Rot. Bonds1

About 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone

1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone (PubChem CID 11564707) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
PubChem CID11564707
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C14H22O/c1-9-4-7-13-12(8-9)6-5-10(2)14(13)11(3)15/h5-6,9-10,12-14H,4,7-8H2,1-3H3/t9-,10-,12-,13-,14+/m0/s1
InChIKeyQTECEEICVLPRJI-OIAGVMEESA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.45
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,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone (CID 11564707) is 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone is CC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone?
The InChIKey is QTECEEICVLPRJI-OIAGVMEESA-N. The full InChI is InChI=1S/C14H22O/c1-9-4-7-13-12(8-9)6-5-10(2)14(13)11(3)15/h5-6,9-10,12-14H,4,7-8H2,1-3H3/t9-,10-,12-,13-,14+/m0/s1.
What are the key properties of 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone?
1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone has a molecular weight of 206.33 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone is sourced from PubChem (CID 11564707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).