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

C13H30 — CID 143479638

IUPACethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane
SMILESCC.CC.CC[C@H]1CCCC[C@H]1C
InChIInChI=1S/C9H18.2C2H6/c1-3-9-7-5-4-6-8(9)2;2*1-2/h8-9H,3-7H2,1-2H3;2*1-2H3/t8-,9+;;/m1../s1
InChIKeyGRWLVBRGFBNYSC-BPRGXCPLSA-N
MW186.38 g/mol
LogP5.28
Rot. Bonds1

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

ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane (PubChem CID 143479638) has the molecular formula C13H30 and a molecular weight of 186.38 g/mol. Its IUPAC name is ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane.

Molecular Properties

Compound Nameethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane
PubChem CID143479638
Molecular FormulaC13H30
Molecular Weight186.38 g/mol
Exact Mass186.23
IUPAC Nameethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane
SMILESCC.CC.CC[C@H]1CCCC[C@H]1C
InChIInChI=1S/C9H18.2C2H6/c1-3-9-7-5-4-6-8(9)2;2*1-2/h8-9H,3-7H2,1-2H3;2*1-2H3/t8-,9+;;/m1../s1
InChIKeyGRWLVBRGFBNYSC-BPRGXCPLSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500186.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cis-(1S,2S)-1-ethyl-2-methylcyclohexane
CID 23620237
1,2,16-triethyl-15-methylcyclopentatriacontane
CID 123855410
carbanide;cyclopentane;ethane;1-ethyl-2-methylcyclopentane;iron(2+)
CID 162283607
azane;ethane;1-ethyl-2-methylcyclobutane
CID 142223483
trans-(1R,2S)-1-ethyl-2-methylcyclobutane
CID 59954453
cis-(1S,2S)-1-(bromomethyl)-2-methylcyclohexane
CID 124509523
1,2-dimethylcyclohexane;ethane;propane
CID 142115318
CID 160611346
CID 160611346
methyl-[[(2S)-2-methylcyclohexyl]methyl]-dimethylidene-λ6-sulfane
CID 144526617
ethane;2-ethyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 143769708
2-(2,6-diethylcyclohexyl)-1,3-dimethylcyclohexane
CID 123341709
1,3-diethyl-2-[(Z)-prop-1-enyl]cyclohexane;ethanol;1-ethyl-2-methylcyclohexane
CID 142160829

Frequently Asked Questions

What is the IUPAC name of ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane?
The IUPAC name of ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane (CID 143479638) is ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane.
What is the SMILES notation for ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane?
The canonical SMILES for ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane is CC.CC.CC[C@H]1CCCC[C@H]1C.
What is the InChIKey of ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane?
The InChIKey is GRWLVBRGFBNYSC-BPRGXCPLSA-N. The full InChI is InChI=1S/C9H18.2C2H6/c1-3-9-7-5-4-6-8(9)2;2*1-2/h8-9H,3-7H2,1-2H3;2*1-2H3/t8-,9+;;/m1../s1.
What are the key properties of ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane?
ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane has a molecular weight of 186.38 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane is sourced from PubChem (CID 143479638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).