3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane

C16H28O — CID 22556149

IUPAC3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane
SMILESCCC1(CC2CC3CCC2(C)C3(C)C)COC1
InChIInChI=1S/C16H28O/c1-5-16(10-17-11-16)9-13-8-12-6-7-15(13,4)14(12,2)3/h12-13H,5-11H2,1-4H3
InChIKeySPVMJTURARIHNG-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.27
Rot. Bonds3

About 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane

3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane (PubChem CID 22556149) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane
PubChem CID22556149
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane
SMILESCCC1(CC2CC3CCC2(C)C3(C)C)COC1
InChIInChI=1S/C16H28O/c1-5-16(10-17-11-16)9-13-8-12-6-7-15(13,4)14(12,2)3/h12-13H,5-11H2,1-4H3
InChIKeySPVMJTURARIHNG-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane with MolForge

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Related Compounds

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylazanium chloride
CID 127035477
1,7,7-trimethyl-2-(2-propoxyethyl)bicyclo[2.2.1]heptane
CID 91429053
2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98874526
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537
(1R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 44717056
2-methyl-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 68769763
(2S)-N,N,1,7,7-pentamethylbicyclo[2.2.1]heptan-2-amine
CID 59880501
(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 101269305
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methoxy]cyclohexan-1-ol
CID 101328421
1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-1-ol
CID 174614678
(1S,4S)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 46855987

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane?
The IUPAC name of 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane (CID 22556149) is 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane?
The canonical SMILES for 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane is CCC1(CC2CC3CCC2(C)C3(C)C)COC1.
What is the InChIKey of 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane?
The InChIKey is SPVMJTURARIHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-5-16(10-17-11-16)9-13-8-12-6-7-15(13,4)14(12,2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane?
3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane has a molecular weight of 236.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxetane is sourced from PubChem (CID 22556149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).