7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane

C11H18O — CID 134839625

IUPAC7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
SMILESC=CC1C2CCC1(C)OC2(C)C
InChIInChI=1S/C11H18O/c1-5-8-9-6-7-11(8,4)12-10(9,2)3/h5,8-9H,1,6-7H2,2-4H3
InChIKeyIQQRACRGMKJDAF-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds1

About 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane

7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane (PubChem CID 134839625) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
PubChem CID134839625
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
SMILESC=CC1C2CCC1(C)OC2(C)C
InChIInChI=1S/C11H18O/c1-5-8-9-6-7-11(8,4)12-10(9,2)3/h5,8-9H,1,6-7H2,2-4H3
InChIKeyIQQRACRGMKJDAF-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.77
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

Lignorene
CID 134555475
(1R,4S,7R)-1,3,3-trimethyl-7-(5-methylidenecyclopenten-1-yl)-2-oxabicyclo[2.2.1]heptane
CID 162891904
(1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
CID 162937713
(4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane
CID 101234839
1,3,3-Trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2. 1]heptane
CID 12152393
(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
CID 10631175
5-[2-[(2-Methylpropan-2-yl)oxy]propan-2-yl]bicyclo[2.2.1]hept-2-ene
CID 23405510
Spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxolane]
CID 23555997
(1R,4S,7R)-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
CID 57614699
4,7,7-Trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane
CID 59046156
(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
CID 59638521
2-[2,4-Bis(ethenyl)cyclopentyl]-2-methyloxolane
CID 68010752

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane (CID 134839625) is 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane is C=CC1C2CCC1(C)OC2(C)C.
What is the InChIKey of 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is IQQRACRGMKJDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-5-8-9-6-7-11(8,4)12-10(9,2)3/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane?
7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 166.26 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 134839625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).