methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate

C13H20O3 — CID 23391669

IUPACmethyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate
SMILESCOC(=O)CCC1(C=O)CC=C(C)CC1C
InChIInChI=1S/C13H20O3/c1-10-4-6-13(9-14,11(2)8-10)7-5-12(15)16-3/h4,9,11H,5-8H2,1-3H3
InChIKeyNIKDSNJUCCJRHA-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

About methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate

methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate (PubChem CID 23391669) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate
PubChem CID23391669
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate
SMILESCOC(=O)CCC1(C=O)CC=C(C)CC1C
InChIInChI=1S/C13H20O3/c1-10-4-6-13(9-14,11(2)8-10)7-5-12(15)16-3/h4,9,11H,5-8H2,1-3H3
InChIKeyNIKDSNJUCCJRHA-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate
CID 23391667
methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate
CID 141136140
methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate
CID 131155991
4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methane;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen
CID 160917146
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
CID 15537072
methyl 3-(cyclopropen-1-yl)propanoate
CID 159965335
methyl 3-[(3R,6R)-1,3,6-trimethyl-4-oxopiperidin-3-yl]propanoate
CID 2058555
methyl 3-[(3S,6S)-1,3,6-trimethyl-4-oxopiperidin-3-yl]propanoate
CID 6358680
dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 100995509
[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
CID 175902742
methyl 3-(4-hydroxycyclopenten-1-yl)propanoate
CID 53243234

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate?
The IUPAC name of methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate (CID 23391669) is methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate.
What is the SMILES notation for methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate?
The canonical SMILES for methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate is COC(=O)CCC1(C=O)CC=C(C)CC1C.
What is the InChIKey of methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate?
The InChIKey is NIKDSNJUCCJRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10-4-6-13(9-14,11(2)8-10)7-5-12(15)16-3/h4,9,11H,5-8H2,1-3H3.
What are the key properties of methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate?
methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate is sourced from PubChem (CID 23391669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).