trans-(1S,2R)-1-ethyl-2-methylcyclohexane

C9H18 — CID 23620236

IUPACtrans-(1S,2R)-1-ethyl-2-methylcyclohexane
SMILESCC[C@H]1CCCC[C@H]1C
InChIInChI=1S/C9H18/c1-3-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyXARGIVYWQPXRTC-BDAKNGLRSA-N
MW126.24 g/mol
LogP3.22
Rot. Bonds1

About trans-(1S,2R)-1-ethyl-2-methylcyclohexane

trans-(1S,2R)-1-ethyl-2-methylcyclohexane (PubChem CID 23620236) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is trans-(1S,2R)-1-ethyl-2-methylcyclohexane.

Molecular Properties

Compound Nametrans-(1S,2R)-1-ethyl-2-methylcyclohexane
PubChem CID23620236
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Nametrans-(1S,2R)-1-ethyl-2-methylcyclohexane
SMILESCC[C@H]1CCCC[C@H]1C
InChIInChI=1S/C9H18/c1-3-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyXARGIVYWQPXRTC-BDAKNGLRSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-ethyl-2-methylcyclohexane?
The IUPAC name of trans-(1S,2R)-1-ethyl-2-methylcyclohexane (CID 23620236) is trans-(1S,2R)-1-ethyl-2-methylcyclohexane.
What is the SMILES notation for trans-(1S,2R)-1-ethyl-2-methylcyclohexane?
The canonical SMILES for trans-(1S,2R)-1-ethyl-2-methylcyclohexane is CC[C@H]1CCCC[C@H]1C.
What is the InChIKey of trans-(1S,2R)-1-ethyl-2-methylcyclohexane?
The InChIKey is XARGIVYWQPXRTC-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H18/c1-3-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of trans-(1S,2R)-1-ethyl-2-methylcyclohexane?
trans-(1S,2R)-1-ethyl-2-methylcyclohexane has a molecular weight of 126.24 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-ethyl-2-methylcyclohexane is sourced from PubChem (CID 23620236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).