1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone

C16H26O — CID 20659558

IUPAC1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone
SMILESCC(=O)C1(C)C(C)CC2=C(CCCCC2)C1C
InChIInChI=1S/C16H26O/c1-11-10-14-8-6-5-7-9-15(14)12(2)16(11,4)13(3)17/h11-12H,5-10H2,1-4H3
InChIKeyQDIXGUFKYRBGFW-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.52
Rot. Bonds1

About 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone

1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone (PubChem CID 20659558) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone
PubChem CID20659558
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone
SMILESCC(=O)C1(C)C(C)CC2=C(CCCCC2)C1C
InChIInChI=1S/C16H26O/c1-11-10-14-8-6-5-7-9-15(14)12(2)16(11,4)13(3)17/h11-12H,5-10H2,1-4H3
InChIKeyQDIXGUFKYRBGFW-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone
CID 11481728
1-(1,2,3,4-tetramethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 22901868
4-acetyl-2,3,4,5-tetramethylcyclohexan-1-one
CID 121011477
1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone
CID 24870079
1-(2-hydroxy-2-methylpropyl)-2,3,4,5,6,7-hexahydro-1H-inden-2-ol
CID 584088
2-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanol
CID 123337911
(7R,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 170257441
7,8-dimethylbicyclo[4.2.0]oct-1(6)-ene
CID 71341111
N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide
CID 7320555
1-(10,10-dimethyl-7-methylidene-1-bicyclo[6.2.0]decanyl)ethanone
CID 140828874
(2R,3R)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 143276982
(2-cyclohexylidenecyclohexyl) prop-2-enoate
CID 139893991

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone?
The IUPAC name of 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone (CID 20659558) is 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone.
What is the SMILES notation for 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone?
The canonical SMILES for 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone is CC(=O)C1(C)C(C)CC2=C(CCCCC2)C1C.
What is the InChIKey of 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone?
The InChIKey is QDIXGUFKYRBGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-11-10-14-8-6-5-7-9-15(14)12(2)16(11,4)13(3)17/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone?
1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone has a molecular weight of 234.38 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trimethyl-1,2,4,5,6,7,8,9-octahydrobenzo[7]annulen-3-yl)ethanone is sourced from PubChem (CID 20659558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).