(6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde

C13H20O2 — CID 53473168

IUPAC(6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde
SMILESCC1(C)CCC=C(C=O)[C@@H]1CCCC=O
InChIInChI=1S/C13H20O2/c1-13(2)8-5-6-11(10-15)12(13)7-3-4-9-14/h6,9-10,12H,3-5,7-8H2,1-2H3/t12-/m0/s1
InChIKeyQUQOUOPIZAYQRK-LBPRGKRZSA-N
MW208.30 g/mol
LogP2.92
Rot. Bonds5

About (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde

(6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde (PubChem CID 53473168) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde
PubChem CID53473168
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde
SMILESCC1(C)CCC=C(C=O)[C@@H]1CCCC=O
InChIInChI=1S/C13H20O2/c1-13(2)8-5-6-11(10-15)12(13)7-3-4-9-14/h6,9-10,12H,3-5,7-8H2,1-2H3/t12-/m0/s1
InChIKeyQUQOUOPIZAYQRK-LBPRGKRZSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-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

6-butyl-1,5,5-trimethylcyclohexene
CID 15402298
3-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-1-ol
CID 10655039
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal
CID 57060435
3-(2,2-dimethyl-6-oxocyclohexyl)propanal
CID 90093307
6-methyl-1,2,3,6-tetrahydropyridine-5-carbaldehyde
CID 57223554
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate
CID 11666698
2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid
CID 159708729
(5S)-5-methylcyclopentene-1-carbaldehyde
CID 101259456
7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde
CID 163068555
(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dien-1-ol
CID 23424854

Frequently Asked Questions

What is the IUPAC name of (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde?
The IUPAC name of (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde (CID 53473168) is (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde is CC1(C)CCC=C(C=O)[C@@H]1CCCC=O.
What is the InChIKey of (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde?
The InChIKey is QUQOUOPIZAYQRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2)8-5-6-11(10-15)12(13)7-3-4-9-14/h6,9-10,12H,3-5,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde?
(6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde has a molecular weight of 208.30 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 53473168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).