2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate

C21H38O4 — CID 123647846

IUPAC2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate
SMILESCCCOCCOC(=O)C(C)C.COCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C12H20O.C9H18O3/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10;1-4-5-11-6-7-12-9(10)8(2)3/h4,10-11H,5-8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyVSFARTMXNKSKNH-UHFFFAOYSA-N
MW354.53 g/mol
LogP4.63
Rot. Bonds9

About 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate

2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate (PubChem CID 123647846) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate
PubChem CID123647846
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate
SMILESCCCOCCOC(=O)C(C)C.COCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C12H20O.C9H18O3/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10;1-4-5-11-6-7-12-9(10)8(2)3/h4,10-11H,5-8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyVSFARTMXNKSKNH-UHFFFAOYSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate 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

2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 70847900
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate
CID 58226290
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate
CID 166368741
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate
CID 6428970
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 166368753
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate
CID 118470939
2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 98530178
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
CID 11868389
ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate
CID 124528714
1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate
CID 91699538
4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 57350755

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate?
The IUPAC name of 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate (CID 123647846) is 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate.
What is the SMILES notation for 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate?
The canonical SMILES for 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate is CCCOCCOC(=O)C(C)C.COCCC1=CCC2CC1C2(C)C.
What is the InChIKey of 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate?
The InChIKey is VSFARTMXNKSKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O.C9H18O3/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10;1-4-5-11-6-7-12-9(10)8(2)3/h4,10-11H,5-8H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate?
2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate has a molecular weight of 354.53 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene;2-propoxyethyl 2-methylpropanoate is sourced from PubChem (CID 123647846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).