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

C17H26O — CID 164667949

IUPAC1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@@H]1C(C)=O
InChIInChI=1S/C17H26O/c1-5-6-15-16(13(4)18)10-12(3)14-8-7-11(2)9-17(14)15/h5-6,10-11,14-17H,7-9H2,1-4H3/b6-5+/t11-,14+,15-,16+,17-/m0/s1
InChIKeyHDJJANOVMUMEJW-YTGIYCRNSA-N
MW246.39 g/mol
LogP4.40
Rot. Bonds2

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

1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone (PubChem CID 164667949) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone
PubChem CID164667949
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@@H]1C(C)=O
InChIInChI=1S/C17H26O/c1-5-6-15-16(13(4)18)10-12(3)14-8-7-11(2)9-17(14)15/h5-6,10-11,14-17H,7-9H2,1-4H3/b6-5+/t11-,14+,15-,16+,17-/m0/s1
InChIKeyHDJJANOVMUMEJW-YTGIYCRNSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone with MolForge

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Related Compounds

3-[(1R,7S)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
CID 71598453
[4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate
CID 71615291
tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate
CID 71614903
1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
CID 130038054
1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one
CID 76841206
1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
CID 59752307
2-(2,4-dimethylphenyl)-4-methylcyclohexane-1-carboxylic acid
CID 81020459
1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone
CID 71442724
2-acetyl-5-methylcyclohexane-1-carbaldehyde
CID 89425766
1-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]ethanone
CID 124874523
5-methyl-6-[(Z)-prop-1-enyl]bicyclo[2.2.1]heptan-2-ol
CID 143087395
6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13205155

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone?
The IUPAC name of 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone (CID 164667949) is 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone is C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@@H]1C(C)=O.
What is the InChIKey of 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone?
The InChIKey is HDJJANOVMUMEJW-YTGIYCRNSA-N. The full InChI is InChI=1S/C17H26O/c1-5-6-15-16(13(4)18)10-12(3)14-8-7-11(2)9-17(14)15/h5-6,10-11,14-17H,7-9H2,1-4H3/b6-5+/t11-,14+,15-,16+,17-/m0/s1.
What are the key properties of 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone?
1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone has a molecular weight of 246.39 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 164667949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).