(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane

C9H16 — CID 124524751

IUPAC(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
SMILESCC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C9H16/c1-2-8-5-7-3-4-9(8)6-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyDEMFSGPWYVAINM-VGMNWLOBSA-N
MW124.23 g/mol
LogP2.83
Rot. Bonds1

About (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane

(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane (PubChem CID 124524751) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
PubChem CID124524751
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
SMILESCC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C9H16/c1-2-8-5-7-3-4-9(8)6-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyDEMFSGPWYVAINM-VGMNWLOBSA-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

2-ethylbicyclo[2.2.1]heptane;methane
CID 169189353
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
CID 177495846
(1R,2S,4R)-2-(iodomethyl)bicyclo[2.2.1]heptane
CID 98085317
(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane
CID 12625652
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
2-bicyclo[2.2.1]heptanylmethylphosphane
CID 58351251
(1R,5R)-2-ethylbicyclo[3.3.1]nonane
CID 143508540
trans-(1R,2R)-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylcyclopropan-1-amine
CID 130978957
(2R)-2-but-1-enylbicyclo[2.2.1]heptane
CID 173350379
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylbutan-1-ol
CID 79549926

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane (CID 124524751) is (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane is CC[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane?
The InChIKey is DEMFSGPWYVAINM-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H16/c1-2-8-5-7-3-4-9(8)6-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane?
(1S,2S,4R)-2-ethylbicyclo[2.2.1]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 (1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 124524751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).