trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde

C9H14O2 — CID 14243904

IUPACtrans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde
SMILESC[C@@H]1CC(=O)C[C@@H](C)C1C=O
InChIInChI=1S/C9H14O2/c1-6-3-8(11)4-7(2)9(6)5-10/h5-7,9H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyNRSYUBVYCBWQIS-RNFRBKRXSA-N
MW154.21 g/mol
LogP1.44
Rot. Bonds1

About trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde

trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde (PubChem CID 14243904) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde
PubChem CID14243904
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nametrans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde
SMILESC[C@@H]1CC(=O)C[C@@H](C)C1C=O
InChIInChI=1S/C9H14O2/c1-6-3-8(11)4-7(2)9(6)5-10/h5-7,9H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyNRSYUBVYCBWQIS-RNFRBKRXSA-N
XLogP1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7373245
6-methylbicyclo[3.1.0]hexan-3-one
CID 69065203
(3aR,5R,6aS)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 89135195
(4S)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 58058312
2-ethyl-5-methylcyclopentane-1-carbaldehyde
CID 53404840
(1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7077317
3,4-dimethylcyclohexan-1-one;ethane
CID 142187716
(1S,5S,6R)-6-methylbicyclo[3.2.0]heptan-3-one
CID 89088579
4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 130036900
2,6-dimethylpiperidin-4-one
CID 11040712
butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 133065506
(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde
CID 162077883

Frequently Asked Questions

What is the IUPAC name of trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde?
The IUPAC name of trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde (CID 14243904) is trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde is C[C@@H]1CC(=O)C[C@@H](C)C1C=O.
What is the InChIKey of trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde?
The InChIKey is NRSYUBVYCBWQIS-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-3-8(11)4-7(2)9(6)5-10/h5-7,9H,3-4H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde?
trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 14243904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).