ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane

C22H48 — CID 169190752

IUPACethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane
SMILESCC.CC.CC1CCCC(C)(C)C1.C[C@H]1CCCC(C)(C)C1
InChIInChI=1S/2C9H18.2C2H6/c2*1-8-5-4-6-9(2,3)7-8;2*1-2/h2*8H,4-7H2,1-3H3;2*1-2H3/t8-;;;/m0.../s1
InChIKeyATFACVREEBXIMH-CZDIJEQGSA-N
MW312.63 g/mol
LogP8.50
Rot. Bonds

About ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane

ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane (PubChem CID 169190752) has the molecular formula C22H48 and a molecular weight of 312.63 g/mol. Its IUPAC name is ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Nameethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane
PubChem CID169190752
Molecular FormulaC22H48
Molecular Weight312.63 g/mol
Exact Mass312.38
IUPAC Nameethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane
SMILESCC.CC.CC1CCCC(C)(C)C1.C[C@H]1CCCC(C)(C)C1
InChIInChI=1S/2C9H18.2C2H6/c2*1-8-5-4-6-9(2,3)7-8;2*1-2/h2*8H,4-7H2,1-3H3;2*1-2H3/t8-;;;/m0.../s1
InChIKeyATFACVREEBXIMH-CZDIJEQGSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.63
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cobalt;1,1,3-trimethylcyclohexane
CID 70372264
isothiocyanic acid;1,1,3-trimethylcyclohexane
CID 87950193
2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane
CID 174385577
1,1,5-trimethylcycloundecane
CID 161434950
1,1,5,8-tetramethylcyclotetradecane
CID 143796202
cis-(1R,3R)-1,3-dimethylcyclohexan-1-amine
CID 10797095
2,4,4,9-tetramethylbicyclo[6.1.0]nonane
CID 123967935
cis-(1R,3R)-N,1,3-trimethylcyclohexan-1-amine
CID 55288298
(3S)-1-ethyl-1,3-dimethylcyclohexane
CID 145106781
1,1,4-trimethylcyclononane
CID 71397842
1-[(1S)-3,3-dimethylcyclohexyl]-4-methylpiperidine
CID 70971560
[(1R,3R)-1,3-dimethylcyclohexyl]methanamine
CID 124509461

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane?
The IUPAC name of ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane (CID 169190752) is ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane.
What is the SMILES notation for ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane?
The canonical SMILES for ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane is CC.CC.CC1CCCC(C)(C)C1.C[C@H]1CCCC(C)(C)C1.
What is the InChIKey of ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane?
The InChIKey is ATFACVREEBXIMH-CZDIJEQGSA-N. The full InChI is InChI=1S/2C9H18.2C2H6/c2*1-8-5-4-6-9(2,3)7-8;2*1-2/h2*8H,4-7H2,1-3H3;2*1-2H3/t8-;;;/m0.../s1.
What are the key properties of ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane?
ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane has a molecular weight of 312.63 g/mol, XLogP of 8.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 169190752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).