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

C12H20O — CID 567757

IUPAC4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESCCOC1C=C(C)C2CC1C2(C)C
InChIInChI=1S/C12H20O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h6,9-11H,5,7H2,1-4H3
InChIKeyLQQWUEVOGQWTBB-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.01
Rot. Bonds2

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

4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 567757) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
PubChem CID567757
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESCCOC1C=C(C)C2CC1C2(C)C
InChIInChI=1S/C12H20O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h6,9-11H,5,7H2,1-4H3
InChIKeyLQQWUEVOGQWTBB-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Theaspirane
CID 61953
Verbenol
CID 61126
Myrtenyl acetate
CID 11435490
(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate
CID 61262
Verbenol, (S)-cis-
CID 87839
Verbenol, (S)-trans-
CID 88298
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-
CID 89664
(+)-cis-Verbenol
CID 164888
(-)-Myrtenyl acetate
CID 12635160
Myrtenyl methyl ether
CID 15775107
2H-Pyran, 3,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990786
Verbenyl acetate
CID 118088

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (CID 567757) is 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is CCOC1C=C(C)C2CC1C2(C)C.
What is the InChIKey of 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is LQQWUEVOGQWTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h6,9-11H,5,7H2,1-4H3.
What are the key properties of 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 180.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 567757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).