cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C18H28O3 — CID 70037484

IUPACcyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC12C=CC(CC1)CC2(C)C(=O)OCC1CCCCC1
InChIInChI=1S/C18H28O3/c1-17(12-14-8-10-18(17,20-2)11-9-14)16(19)21-13-15-6-4-3-5-7-15/h8,10,14-15H,3-7,9,11-13H2,1-2H3
InChIKeyNJXQXPKHTWHPMA-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.87
Rot. Bonds4

About cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate

cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 70037484) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID70037484
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namecyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC12C=CC(CC1)CC2(C)C(=O)OCC1CCCCC1
InChIInChI=1S/C18H28O3/c1-17(12-14-8-10-18(17,20-2)11-9-14)16(19)21-13-15-6-4-3-5-7-15/h8,10,14-15H,3-7,9,11-13H2,1-2H3
InChIKeyNJXQXPKHTWHPMA-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251
Methyl 1-methoxybicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 2724151
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 357748
(1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
CID 134860105
methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 736039
methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
CID 15761872
1-Methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic Acid
CID 13426869
Ethyl 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 13426894
Ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 13426901
6-Acetyl-3-methylbicyclo[2.2.2]oct-2-en-1-yl acetate
CID 14008490
Methyl 1-hydroxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 20205457
(6-Acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate
CID 21280579

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 70037484) is cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is COC12C=CC(CC1)CC2(C)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is NJXQXPKHTWHPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-17(12-14-8-10-18(17,20-2)11-9-14)16(19)21-13-15-6-4-3-5-7-15/h8,10,14-15H,3-7,9,11-13H2,1-2H3.
What are the key properties of cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 1-methoxy-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 70037484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).