(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane

C94H222 — CID 159815001

IUPAC(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCC1.CC(C)C1CCCC1.CC1CCC(C)(C)CC1.CC1CCCC(C)C1C.CC1CCCC[C@H]1C.CCC(CC)CC.CCCC(C)(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCCC.CCC[C@H](C)CC
InChIInChI=1S/2C9H18.2C8H16.C7H14.6C7H16.11CH4/c1-8-4-6-9(2,3)7-5-8;1-7-5-4-6-8(2)9(7)3;1-7-5-3-4-6-8(7)2;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7;1-5-6-7(2,3)4;2*1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-4-7(5-2)6-3;1-3-5-7-6-4-2;;;;;;;;;;;/h8H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;2*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H2,1-4H3;4*7H,4-6H2,1-3H3;3-7H2,1-2H3;11*1H4/t;;7-,8?;;;;;;7-;;;;;;;;;;;;;/m..1.....1............./s1
InChIKeyNLMUQKPAUHZMDF-BIMCKBFYSA-N
MW1352.81 g/mol
LogP38.55
Rot. Bonds19

About (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane

(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane (PubChem CID 159815001) has the molecular formula C94H222 and a molecular weight of 1352.81 g/mol. Its IUPAC name is (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane.

Molecular Properties

Compound Name(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane
PubChem CID159815001
Molecular FormulaC94H222
Molecular Weight1352.81 g/mol
Exact Mass1351.74
IUPAC Name(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCC1.CC(C)C1CCCC1.CC1CCC(C)(C)CC1.CC1CCCC(C)C1C.CC1CCCC[C@H]1C.CCC(CC)CC.CCCC(C)(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCCC.CCC[C@H](C)CC
InChIInChI=1S/2C9H18.2C8H16.C7H14.6C7H16.11CH4/c1-8-4-6-9(2,3)7-5-8;1-7-5-4-6-8(2)9(7)3;1-7-5-3-4-6-8(7)2;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7;1-5-6-7(2,3)4;2*1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-4-7(5-2)6-3;1-3-5-7-6-4-2;;;;;;;;;;;/h8H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;2*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H2,1-4H3;4*7H,4-6H2,1-3H3;3-7H2,1-2H3;11*1H4/t;;7-,8?;;;;;;7-;;;;;;;;;;;;;/m..1.....1............./s1
InChIKeyNLMUQKPAUHZMDF-BIMCKBFYSA-N
XLogP38.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.81
LogP ≤ 538.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane with MolForge

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Related Compounds

(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;bis(2-methylhexane);3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane
CID 159141613
(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;2-methylhexane;(3R)-3-methylhexane;1,1,2,3,3-pentamethylcyclohexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane;(2R)-1,1,2-trimethylcyclohexane
CID 162229638
2,5-dimethylhexane;bis(2,2-dimethylpentane);2,4-dimethylpentane;(3S)-2,3-dimethylpentane;heptane;methylcyclopentane;2-methylhexane;3-methylhexane;(3R)-3-methylhexane;2,2,3-trimethylbutane
CID 158558499
(1R)-1,2-dimethylcyclopentane;(3R)-1,3-dimethylcyclopentane;2,2-dimethylpentane;bis(2,3-dimethylpentane);bis(3,3-dimethylpentane);3-ethylpentane;methylcyclohexane;bis(3-methylhexane);bis(2,2,3-trimethylbutane)
CID 158686402
1,1-dimethylcyclobutane;1,3-dimethylcyclobutane;(2R)-1,2-dimethylcyclobutane;ethylcyclobutane;1-ethyl-2-methylcyclopropane;heptane;methylcyclopentane;bis(2-methylhexane);(3R)-3-methylhexane;(2S)-2-methylspiro[2.2]pentane;1,1,2-trimethylcyclopropane
CID 163827956
3,3-dimethyloctan-2-ylcyclopentane;6-ethyl-3-methylnonane
CID 143367876
(1R)-1,2-dimethylcyclopentane;bis(2,3-dimethylpentane);bis(3,3-dimethylpentane);3-ethylpentane;methylcyclohexane;3-methylhexane;bis(2,2,3-trimethylbutane)
CID 163993832
2,2-dimethylbutane;(1R)-1,2-dimethylcyclopentane;methylcyclohexane;bis(2-methylpentane);3-methylpentane;1,1,2,3,3-pentamethylcyclopentane;propylcyclopropane;1,2,3-trimethylcyclopentane;1,2,4-trimethylcyclopentane;(2R)-1,1,2-trimethylcyclopentane
CID 158361454
2,3-dimethylbutane;2,5-dimethylhexane;2,4-dimethylpentane;1,1-dimethyl-3-propan-2-ylcyclobutane;1,1-dimethyl-4-propan-2-ylcyclohexane;4-ethyl-2-methylhexane;2-methyldecane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane;2-methylpropylbenzene;2-methylpropylcyclobutane;2-methylpropylcyclopentane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;2-propan-2-ylspiro[3.3]heptane;2,2,4-trimethylpentane
CID 165099553
cyclohexane;2,4-dimethylpentane;3-ethylpentane;2-methylhexane;3-methylhexane;bis(2-methylpentane);3-methylpentane
CID 174511255
2,2-dimethylbutane;(1R)-1,2-dimethylcyclopentane;bis(2-methylpentane);3-methylpentane;1,1,2,3,3-pentamethylcyclopentane;propylcyclopropane;1,2,3-trimethylcyclopentane;1,2,4-trimethylcyclopentane;(2R)-1,1,2-trimethylcyclopentane
CID 159734682
2-methylhexane;3-methylhexane
CID 123646192

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane?
The IUPAC name of (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane (CID 159815001) is (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane.
What is the SMILES notation for (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane?
The canonical SMILES for (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane is C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCC1.CC(C)C1CCCC1.CC1CCC(C)(C)CC1.CC1CCCC(C)C1C.CC1CCCC[C@H]1C.CCC(CC)CC.CCCC(C)(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCCC.CCC[C@H](C)CC.
What is the InChIKey of (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane?
The InChIKey is NLMUQKPAUHZMDF-BIMCKBFYSA-N. The full InChI is InChI=1S/2C9H18.2C8H16.C7H14.6C7H16.11CH4/c1-8-4-6-9(2,3)7-5-8;1-7-5-4-6-8(2)9(7)3;1-7-5-3-4-6-8(7)2;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7;1-5-6-7(2,3)4;2*1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-4-7(5-2)6-3;1-3-5-7-6-4-2;;;;;;;;;;;/h8H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;2*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H2,1-4H3;4*7H,4-6H2,1-3H3;3-7H2,1-2H3;11*1H4/t;;7-,8?;;;;;;7-;;;;;;;;;;;;;/m..1.....1............./s1.
What are the key properties of (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane?
(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane has a molecular weight of 1352.81 g/mol, XLogP of 38.55, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane is sourced from PubChem (CID 159815001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).