1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone

C16H26O — CID 11481728

IUPAC1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC2=C(CCCCCC2)[C@H]1C
InChIInChI=1S/C16H26O/c1-12-15-9-7-5-4-6-8-14(15)10-11-16(12,3)13(2)17/h12H,4-11H2,1-3H3/t12-,16+/m1/s1
InChIKeySUMUFZBATMSUNA-WBMJQRKESA-N
MW234.38 g/mol
LogP4.66
Rot. Bonds1

About 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone

1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone (PubChem CID 11481728) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone
PubChem CID11481728
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC2=C(CCCCCC2)[C@H]1C
InChIInChI=1S/C16H26O/c1-12-15-9-7-5-4-6-8-14(15)10-11-16(12,3)13(2)17/h12H,4-11H2,1-3H3/t12-,16+/m1/s1
InChIKeySUMUFZBATMSUNA-WBMJQRKESA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone
CID 20659558
1-(1,2,3,4-tetramethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 22901868
1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone
CID 24870079
cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
CID 142378260
1-(10,10-dimethyl-7-methylidene-1-bicyclo[6.2.0]decanyl)ethanone
CID 140828874
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
4,4-dimethyl-6-propan-2-ylidene-1,2,3,5,7,8-hexahydronaphthalene
CID 14890909
2-(4-cyclopropylphenyl)-3,4,4-trimethylcyclohexene-1-carboxylic acid
CID 134537888
7,8-dimethylbicyclo[4.2.0]oct-1(6)-ene
CID 71341111
(1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
CID 101181077
1-[(2Z)-2-(bromomethylidene)-1-methylcyclopentyl]ethanone
CID 13429439

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone (CID 11481728) is 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone is CC(=O)[C@@]1(C)CCC2=C(CCCCCC2)[C@H]1C.
What is the InChIKey of 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone?
The InChIKey is SUMUFZBATMSUNA-WBMJQRKESA-N. The full InChI is InChI=1S/C16H26O/c1-12-15-9-7-5-4-6-8-14(15)10-11-16(12,3)13(2)17/h12H,4-11H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone?
1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone has a molecular weight of 234.38 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone is sourced from PubChem (CID 11481728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).