bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane

C44H96 — CID 159423261

IUPACbis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane
SMILESCC.CC.CC.CC.CC1[C@@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@H]1C
InChIInChI=1S/4C9H18.4C2H6/c4*1-7-5-4-6-8(2)9(7)3;4*1-2/h4*7-9H,4-6H2,1-3H3;4*1-2H3/t2*7-,8+,9?;2*7-,8-;;;;/m..10..../s1
InChIKeyLQAJECNUCPIMDF-AAXBOJFFSA-N
MW625.25 g/mol
LogP16.42
Rot. Bonds

About bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane

bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane (PubChem CID 159423261) has the molecular formula C44H96 and a molecular weight of 625.25 g/mol. Its IUPAC name is bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane.

Molecular Properties

Compound Namebis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane
PubChem CID159423261
Molecular FormulaC44H96
Molecular Weight625.25 g/mol
Exact Mass624.75
IUPAC Namebis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane
SMILESCC.CC.CC.CC.CC1[C@@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@H]1C
InChIInChI=1S/4C9H18.4C2H6/c4*1-7-5-4-6-8(2)9(7)3;4*1-2/h4*7-9H,4-6H2,1-3H3;4*1-2H3/t2*7-,8+,9?;2*7-,8-;;;;/m..10..../s1
InChIKeyLQAJECNUCPIMDF-AAXBOJFFSA-N
XLogP16.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.25
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane with MolForge

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Related Compounds

cis-(1S,3R)-1,2,3-trimethylcyclohexane;ethane;methane
CID 142244795
1,2,3-trimethylcycloheptane
CID 54005509
ethane;trans-(1R,2R)-1,2-dimethylcyclopentane
CID 91129712
cis-(1S,3R)-1,2,3-trimethylcyclopentane
CID 6427077
ethane;1,2,3,6-tetramethylcyclooctane
CID 178085066
(1S,2R,3R)-1-fluoro-2,3-dimethylcyclohexane
CID 155257148
(2S)-2,3-dimethylcyclohexan-1-ol
CID 163715322
[(1S,2R,3S)-2,3-dimethylcyclohexyl]azanium
CID 11862774
ethane;1,2,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 90824446
(1R,2S,3R)-N,2,3-trimethylcyclohexan-1-amine
CID 28584708
bis(1,2-dimethylcyclohexane);ethane;2,3,5,6-tetramethylbicyclo[2.2.2]octane
CID 160659985
CID 134889664
CID 134889664

Frequently Asked Questions

What is the IUPAC name of bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane?
The IUPAC name of bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane (CID 159423261) is bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane.
What is the SMILES notation for bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane?
The canonical SMILES for bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane is CC.CC.CC.CC.CC1[C@@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@@H]1C.CC1[C@H](C)CCC[C@H]1C.
What is the InChIKey of bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane?
The InChIKey is LQAJECNUCPIMDF-AAXBOJFFSA-N. The full InChI is InChI=1S/4C9H18.4C2H6/c4*1-7-5-4-6-8(2)9(7)3;4*1-2/h4*7-9H,4-6H2,1-3H3;4*1-2H3/t2*7-,8+,9?;2*7-,8-;;;;/m..10..../s1.
What are the key properties of bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane?
bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane has a molecular weight of 625.25 g/mol, XLogP of 16.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane is sourced from PubChem (CID 159423261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).