4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

C12H18O — CID 564389

IUPAC4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESC=COC1C=C(C)C2CC1C2(C)C
InChIInChI=1S/C12H18O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h5-6,9-11H,1,7H2,2-4H3
InChIKeyPETLFMRRUIPVGW-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.14
Rot. Bonds2

About 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 564389) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
PubChem CID564389
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESC=COC1C=C(C)C2CC1C2(C)C
InChIInChI=1S/C12H18O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h5-6,9-11H,1,7H2,2-4H3
InChIKeyPETLFMRRUIPVGW-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Myrtenyl methyl ether
CID 15775107
Verbenyl acetate
CID 118088
trans-Verbenyl acetate
CID 6428417
Methyl piperitol
CID 12284330
cis-Verbenyl acetate
CID 6427494
Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-
CID 567757
6,8,9-Trimethyl-4-(1-propen-1-yl)-3-oxabicyclo[3.3.1]non-6-ene
CID 5757844
[(2S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
CID 12988039
3-Oxabicyclo[4.2.0]oct-5-ene, endo-8-methyl-exo-8-(2-propenyl)-
CID 596294
Verbenyl propyl ether
CID 575081
neo-iso-Verbenol acetate
CID 50935179
[(1S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
CID 53259692

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (CID 564389) is 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is C=COC1C=C(C)C2CC1C2(C)C.
What is the InChIKey of 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is PETLFMRRUIPVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h5-6,9-11H,1,7H2,2-4H3.
What are the key properties of 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 178.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 564389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).