3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal

C13H22O3 — CID 10900328

IUPAC3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal
SMILESCOC(OC)[C@]1(C)CCC=C[C@@H]1CCC=O
InChIInChI=1S/C13H22O3/c1-13(12(15-2)16-3)9-5-4-7-11(13)8-6-10-14/h4,7,10-12H,5-6,8-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyRASJQSHOLOTZDF-DGCLKSJQSA-N
MW226.32 g/mol
LogP2.56
Rot. Bonds6

About 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal

3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal (PubChem CID 10900328) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal.

Molecular Properties

Compound Name3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal
PubChem CID10900328
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal
SMILESCOC(OC)[C@]1(C)CCC=C[C@@H]1CCC=O
InChIInChI=1S/C13H22O3/c1-13(12(15-2)16-3)9-5-4-7-11(13)8-6-10-14/h4,7,10-12H,5-6,8-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyRASJQSHOLOTZDF-DGCLKSJQSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl]propanoate
CID 21672321
methyl 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanoate
CID 21672322
[(1R,5R,6R)-6-dimethoxymethyl-5-isopropyl-2-methyl-cyclohex-2-enyl]-acetaldehyde
CID 11322786
2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
CID 87926251
trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde
CID 88582787
(E)-11,11-dimethoxy-4,8-dimethylundec-7-enal
CID 156409605
11,11-Dimethoxy-4,8-dimethylundec-7-enal
CID 156747021

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal?
The IUPAC name of 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal (CID 10900328) is 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal.
What is the SMILES notation for 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal?
The canonical SMILES for 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal is COC(OC)[C@]1(C)CCC=C[C@@H]1CCC=O.
What is the InChIKey of 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal?
The InChIKey is RASJQSHOLOTZDF-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(12(15-2)16-3)9-5-4-7-11(13)8-6-10-14/h4,7,10-12H,5-6,8-9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal?
3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal has a molecular weight of 226.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal is sourced from PubChem (CID 10900328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).