ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate

C17H28O3 — CID 156895167

IUPACethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate
SMILESCCOC(=O)C(C)=CCC1CC2CC2(COC)C1(C)C
InChIInChI=1S/C17H28O3/c1-6-20-15(18)12(2)7-8-13-9-14-10-17(14,11-19-5)16(13,3)4/h7,13-14H,6,8-11H2,1-5H3
InChIKeyCKOSYECYRHMBJA-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.58
Rot. Bonds6

About ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate

ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate (PubChem CID 156895167) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate
PubChem CID156895167
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate
SMILESCCOC(=O)C(C)=CCC1CC2CC2(COC)C1(C)C
InChIInChI=1S/C17H28O3/c1-6-20-15(18)12(2)7-8-13-9-14-10-17(14,11-19-5)16(13,3)4/h7,13-14H,6,8-11H2,1-5H3
InChIKeyCKOSYECYRHMBJA-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate with MolForge

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Related Compounds

ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
CID 54467735
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate
CID 10636490
ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate
CID 15818383
ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
CID 143023686
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
diethyl 2-methylpent-2-enedioate
CID 592902
ethenyl 9-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 59039750
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate
CID 132576255
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
ethyl 3-(2-adamantyl)-2-methylprop-2-enoate
CID 66689875
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate?
The IUPAC name of ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate (CID 156895167) is ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate?
The canonical SMILES for ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate is CCOC(=O)C(C)=CCC1CC2CC2(COC)C1(C)C.
What is the InChIKey of ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate?
The InChIKey is CKOSYECYRHMBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-20-15(18)12(2)7-8-13-9-14-10-17(14,11-19-5)16(13,3)4/h7,13-14H,6,8-11H2,1-5H3.
What are the key properties of ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate?
ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate has a molecular weight of 280.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate is sourced from PubChem (CID 156895167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).