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

C77H174 — CID 158558499

IUPAC2,5-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
SMILESCC(C)C(C)(C)C.CC(C)CC(C)C.CC(C)CCC(C)C.CC1CCCC1.CCCC(C)(C)C.CCCC(C)(C)C.CCCC(C)CC.CCCCC(C)C.CCCCCCC.CCC[C@H](C)CC.CC[C@H](C)C(C)C
InChIInChI=1S/C8H18.9C7H16.C6H12/c1-7(2)5-6-8(3)4;1-6(2)7(3,4)5;1-6(2)5-7(3)4;2*1-5-6-7(2,3)4;1-5-7(4)6(2)3;1-4-5-6-7(2)3;2*1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-6-4-2-3-5-6/h7-8H,5-6H2,1-4H3;6H,1-5H3;6-7H,5H2,1-4H3;2*5-6H2,1-4H3;6-7H,5H2,1-4H3;3*7H,4-6H2,1-3H3;3-7H2,1-2H3;6H,2-5H2,1H3/t;;;;;7-;;7-;;;/m.....0.1.../s1
InChIKeyHQOZKWWGUVXKOV-JRSYWHJYSA-N
MW1100.24 g/mol
LogP30.48
Rot. Bonds22

About 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

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 (PubChem CID 158558499) has the molecular formula C77H174 and a molecular weight of 1100.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID158558499
Molecular FormulaC77H174
Molecular Weight1100.24 g/mol
Exact Mass1099.36
IUPAC Name2,5-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
SMILESCC(C)C(C)(C)C.CC(C)CC(C)C.CC(C)CCC(C)C.CC1CCCC1.CCCC(C)(C)C.CCCC(C)(C)C.CCCC(C)CC.CCCCC(C)C.CCCCCCC.CCC[C@H](C)CC.CC[C@H](C)C(C)C
InChIInChI=1S/C8H18.9C7H16.C6H12/c1-7(2)5-6-8(3)4;1-6(2)7(3,4)5;1-6(2)5-7(3)4;2*1-5-6-7(2,3)4;1-5-7(4)6(2)3;1-4-5-6-7(2)3;2*1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-6-4-2-3-5-6/h7-8H,5-6H2,1-4H3;6H,1-5H3;6-7H,5H2,1-4H3;2*5-6H2,1-4H3;6-7H,5H2,1-4H3;3*7H,4-6H2,1-3H3;3-7H2,1-2H3;6H,2-5H2,1H3/t;;;;;7-;;7-;;;/m.....0.1.../s1
InChIKeyHQOZKWWGUVXKOV-JRSYWHJYSA-N
XLogP30.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.24
LogP ≤ 530.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,2-dimethylhexane;2,3-dimethylhexane;2,4-dimethylhexane;2,5-dimethylhexane;bis(3,3-dimethylhexane);3,4-dimethylhexane;heptane;methylcyclohexane;2-methylheptane;4-methylheptane;octane;2,3,5-trimethylheptane;2,3,3-trimethylpentane;2,3,4-trimethylpentane
CID 174482129
(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
(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;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane
CID 159815001
(1R)-1,2-dimethylcyclopentane;bis(2,3-dimethylpentane);bis(3,3-dimethylpentane);3-ethylpentane;methylcyclohexane;3-methylhexane;bis(2,2,3-trimethylbutane)
CID 163993832
ethane;methylcyclohexane;2-methylhexane
CID 142043372
2,3-dimethylbutane;2,3-dimethylhexane;2,4-dimethylhexane;2,5-dimethylhexane;2,3-dimethylpentane;2,4-dimethylpentane;2-methylbutane;2-methylheptane;2-methylhexane;2-methylpentane;2-methylpropane;2,2,3,4-tetramethylpentane;2,2,3-trimethylbutane;2,3,3-trimethylpentane;2,3,4-trimethylpentane
CID 167626582
cyclohexane;2,4-dimethylpentane;3-ethylpentane;2-methylhexane;3-methylhexane;bis(2-methylpentane);3-methylpentane
CID 174511255
2-methylhexane;3-methylhexane
CID 123646192
2,2-dimethyloctane;2,4-dimethyloctane;dodecane;ethylcyclopropane;heptadecane;(E)-hexadec-5-ene;methane;methylcyclooctane;methylcyclopentane;4-methyloctane;nonadecane;(E)-nonadec-9-ene;octane;pentadecane;propylcyclohexane;tetradecane;tridecane;undecane
CID 160840454
(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
2,3-dimethylbutane;2,4-dimethylhexane;2,4-dimethylpentane;3-ethyl-2-methylpentane;2-methylbutane;2-methylhexane;2-methylpentane;2-methylpropane;2,2,3-trimethylbutane
CID 165035970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(C)(C)C.CC(C)CC(C)C.CC(C)CCC(C)C.CC1CCCC1.CCCC(C)(C)C.CCCC(C)(C)C.CCCC(C)CC.CCCCC(C)C.CCCCCCC.CCC[C@H](C)CC.CC[C@H](C)C(C)C.
What is the InChIKey of 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?
The InChIKey is HQOZKWWGUVXKOV-JRSYWHJYSA-N. The full InChI is InChI=1S/C8H18.9C7H16.C6H12/c1-7(2)5-6-8(3)4;1-6(2)7(3,4)5;1-6(2)5-7(3)4;2*1-5-6-7(2,3)4;1-5-7(4)6(2)3;1-4-5-6-7(2)3;2*1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-6-4-2-3-5-6/h7-8H,5-6H2,1-4H3;6H,1-5H3;6-7H,5H2,1-4H3;2*5-6H2,1-4H3;6-7H,5H2,1-4H3;3*7H,4-6H2,1-3H3;3-7H2,1-2H3;6H,2-5H2,1H3/t;;;;;7-;;7-;;;/m.....0.1.../s1.
What are the key properties of 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?
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 has a molecular weight of 1100.24 g/mol, XLogP of 30.48, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158558499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).