3-ethylbicyclo[3.1.1]heptane

C9H16 — CID 59715790

IUPAC3-ethylbicyclo[3.1.1]heptane
SMILESCCC1CC2CC(C1)C2
InChIInChI=1S/C9H16/c1-2-7-3-8-5-9(4-7)6-8/h7-9H,2-6H2,1H3
InChIKeyAIQWBWIOKNNPDA-UHFFFAOYSA-N
MW124.23 g/mol
LogP2.83
Rot. Bonds1

About 3-ethylbicyclo[3.1.1]heptane

3-ethylbicyclo[3.1.1]heptane (PubChem CID 59715790) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 3-ethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-ethylbicyclo[3.1.1]heptane
PubChem CID59715790
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name3-ethylbicyclo[3.1.1]heptane
SMILESCCC1CC2CC(C1)C2
InChIInChI=1S/C9H16/c1-2-7-3-8-5-9(4-7)6-8/h7-9H,2-6H2,1H3
InChIKeyAIQWBWIOKNNPDA-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(5R)-3-ethylbicyclo[3.3.1]nonane
CID 59897306
3-ethyl-7-propan-2-ylbicyclo[3.3.1]nonane
CID 76732971
1-chloro-3-ethylcyclobutane
CID 57207865
1,3-diethylcyclobutane;methane;propane
CID 161327157
N-[(7-ethyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide
CID 123304596
(2S)-4-ethyl-1,2-dimethylcyclopentane
CID 149056409
(1S,5R)-3-ethylbicyclo[3.1.0]hexane
CID 154521866
1-ethyl-3-(iodomethyl)cyclobutane
CID 89033986
1-ethyl-3-methanidylcyclobutane
CID 90731604
4-ethyl-1,2-difluorocyclopentane
CID 76762029
(3,5-diethylcyclohexyl)methanethiol
CID 170673296
1-cyclopropyl-3-ethylcyclobutane
CID 123813009

Frequently Asked Questions

What is the IUPAC name of 3-ethylbicyclo[3.1.1]heptane?
The IUPAC name of 3-ethylbicyclo[3.1.1]heptane (CID 59715790) is 3-ethylbicyclo[3.1.1]heptane.
What is the SMILES notation for 3-ethylbicyclo[3.1.1]heptane?
The canonical SMILES for 3-ethylbicyclo[3.1.1]heptane is CCC1CC2CC(C1)C2.
What is the InChIKey of 3-ethylbicyclo[3.1.1]heptane?
The InChIKey is AIQWBWIOKNNPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-2-7-3-8-5-9(4-7)6-8/h7-9H,2-6H2,1H3.
What are the key properties of 3-ethylbicyclo[3.1.1]heptane?
3-ethylbicyclo[3.1.1]heptane has a molecular weight of 124.23 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 59715790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).