(1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane

C8H14 — CID 172607830

IUPAC(1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@H](C)[C@@H]2C[C@@H]21
InChIInChI=1S/C8H14/c1-5-3-6(2)8-4-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyUXAVHAVHWOGYRC-KVFPUHGPSA-N
MW110.20 g/mol
LogP2.30
Rot. Bonds

About (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane

(1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane (PubChem CID 172607830) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane
PubChem CID172607830
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@H](C)[C@@H]2C[C@@H]21
InChIInChI=1S/C8H14/c1-5-3-6(2)8-4-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyUXAVHAVHWOGYRC-KVFPUHGPSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane?
The IUPAC name of (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane (CID 172607830) is (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane is C[C@@H]1C[C@H](C)[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane?
The InChIKey is UXAVHAVHWOGYRC-KVFPUHGPSA-N. The full InChI is InChI=1S/C8H14/c1-5-3-6(2)8-4-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8+.
What are the key properties of (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane?
(1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane has a molecular weight of 110.20 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-2,4-dimethylbicyclo[3.1.0]hexane is sourced from PubChem (CID 172607830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).