[2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate

C17H30O3 — CID 164950002

IUPAC[2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C=C(C)C)CCCCC1OC
InChIInChI=1S/C17H30O3/c1-7-16(4,5)15(18)20-17(12-13(2)3)11-9-8-10-14(17)19-6/h12,14H,7-11H2,1-6H3
InChIKeyLOXLVYURZTWYBZ-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.26
Rot. Bonds5

About [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate

[2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 164950002) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID164950002
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C=C(C)C)CCCCC1OC
InChIInChI=1S/C17H30O3/c1-7-16(4,5)15(18)20-17(12-13(2)3)11-9-8-10-14(17)19-6/h12,14H,7-11H2,1-6H3
InChIKeyLOXLVYURZTWYBZ-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
CID 159689177
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
CID 121368371
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
[1-(3-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368377
(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484078

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate (CID 164950002) is [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C=C(C)C)CCCCC1OC.
What is the InChIKey of [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is LOXLVYURZTWYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-7-16(4,5)15(18)20-17(12-13(2)3)11-9-8-10-14(17)19-6/h12,14H,7-11H2,1-6H3.
What are the key properties of [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate?
[2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 282.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 164950002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).