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

C120H268 — CID 174482129

IUPAC2,2-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
SMILESCC(C)C(C)C(C)C.CC(C)CCC(C)C.CC1CCCCC1.CCC(C)(C)C(C)C.CCC(C)C(C)CC.CCC(C)CC(C)C.CCC(C)CC(C)C(C)C.CCCC(C)(C)CC.CCCC(C)(C)CC.CCCC(C)C(C)C.CCCC(C)CCC.CCCCC(C)(C)C.CCCCCC(C)C.CCCCCCC.CCCCCCCC
InChIInChI=1S/C10H22.12C8H18.C7H14.C7H16/c1-6-9(4)7-10(5)8(2)3;1-7(2)5-6-8(3)4;1-6-8(4,5)7(2)3;1-6(2)8(5)7(3)4;1-5-8(4)6-7(2)3;1-5-6-7-8(2,3)4;1-5-6-8(4)7(2)3;2*1-5-7-8(3,4)6-2;1-5-7(3)8(4)6-2;1-4-5-6-7-8(2)3;1-4-6-8(3)7-5-2;1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-3-5-7-6-4-2/h8-10H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;7H,6H2,1-5H3;6-8H,1-5H3;7-8H,5-6H2,1-4H3;5-7H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-7H2,1-4H3;7-8H,5-6H2,1-4H3;2*8H,4-7H2,1-3H3;3-8H2,1-2H3;7H,2-6H2,1H3;3-7H2,1-2H3
InChIKeyPLNCGGHSOHNSSK-UHFFFAOYSA-N
MW1711.46 g/mol
LogP47.09
Rot. Bonds45

About 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

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 (PubChem CID 174482129) has the molecular formula C120H268 and a molecular weight of 1711.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID174482129
Molecular FormulaC120H268
Molecular Weight1711.46 g/mol
Exact Mass1710.10
IUPAC Name2,2-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
SMILESCC(C)C(C)C(C)C.CC(C)CCC(C)C.CC1CCCCC1.CCC(C)(C)C(C)C.CCC(C)C(C)CC.CCC(C)CC(C)C.CCC(C)CC(C)C(C)C.CCCC(C)(C)CC.CCCC(C)(C)CC.CCCC(C)C(C)C.CCCC(C)CCC.CCCCC(C)(C)C.CCCCCC(C)C.CCCCCCC.CCCCCCCC
InChIInChI=1S/C10H22.12C8H18.C7H14.C7H16/c1-6-9(4)7-10(5)8(2)3;1-7(2)5-6-8(3)4;1-6-8(4,5)7(2)3;1-6(2)8(5)7(3)4;1-5-8(4)6-7(2)3;1-5-6-7-8(2,3)4;1-5-6-8(4)7(2)3;2*1-5-7-8(3,4)6-2;1-5-7(3)8(4)6-2;1-4-5-6-7-8(2)3;1-4-6-8(3)7-5-2;1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-3-5-7-6-4-2/h8-10H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;7H,6H2,1-5H3;6-8H,1-5H3;7-8H,5-6H2,1-4H3;5-7H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-7H2,1-4H3;7-8H,5-6H2,1-4H3;2*8H,4-7H2,1-3H3;3-8H2,1-2H3;7H,2-6H2,1H3;3-7H2,1-2H3
InChIKeyPLNCGGHSOHNSSK-UHFFFAOYSA-N
XLogP47.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001711.46
LogP ≤ 547.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(1R)-1,2-dimethylcyclopentane;bis(2,3-dimethylpentane);bis(3,3-dimethylpentane);3-ethylpentane;methylcyclohexane;3-methylhexane;bis(2,2,3-trimethylbutane)
CID 163993832
2,3,6,10,14,15-hexamethylhexadecane;bis(2,3,7,11,15-pentamethylheptadecane);2,4,8,12,16-pentamethylheptadecane;2,6,7,10,14-pentamethylheptadecane;2,6,10,10,14-pentamethylheptadecane;2,6,10,14,15-pentamethylheptadecane;3,7,8,11,15-pentamethylheptadecane;3,7,11,15-tetramethylheptadecane
CID 159136982
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
3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane
CID 161470196
1,1-dimethylcyclopentane;(3S)-2,3-dimethylpentane;bis(3,3-dimethylpentane);ethylcyclopentane;3-ethylpentane;methylcyclohexane;2,2,3,4,4-pentamethylpentane;2,2,3,3-tetramethylbutane;2,2,3-trimethylbutane;2,3,3-trimethylpentane;2,3,4-trimethylpentane
CID 165032332
2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane
CID 161353303
ethane;methylcyclohexane;2-methylhexane
CID 142043372
6,10-diethyl-2-methyldodecane;bis(3-ethyl-7,11-dimethyltridecane);7-ethyl-3,11-dimethyltridecane;6-ethyl-2,10,10-trimethyldodecane;bis(2,3,7,11-tetramethyltridecane);3,7,7,11-tetramethyltridecane;3,7,11-trimethyltetradecane
CID 160568203
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(C)C(C)C.CC(C)CCC(C)C.CC1CCCCC1.CCC(C)(C)C(C)C.CCC(C)C(C)CC.CCC(C)CC(C)C.CCC(C)CC(C)C(C)C.CCCC(C)(C)CC.CCCC(C)(C)CC.CCCC(C)C(C)C.CCCC(C)CCC.CCCCC(C)(C)C.CCCCCC(C)C.CCCCCCC.CCCCCCCC.
What is the InChIKey of 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?
The InChIKey is PLNCGGHSOHNSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.12C8H18.C7H14.C7H16/c1-6-9(4)7-10(5)8(2)3;1-7(2)5-6-8(3)4;1-6-8(4,5)7(2)3;1-6(2)8(5)7(3)4;1-5-8(4)6-7(2)3;1-5-6-7-8(2,3)4;1-5-6-8(4)7(2)3;2*1-5-7-8(3,4)6-2;1-5-7(3)8(4)6-2;1-4-5-6-7-8(2)3;1-4-6-8(3)7-5-2;1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-3-5-7-6-4-2/h8-10H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;7H,6H2,1-5H3;6-8H,1-5H3;7-8H,5-6H2,1-4H3;5-7H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-7H2,1-4H3;7-8H,5-6H2,1-4H3;2*8H,4-7H2,1-3H3;3-8H2,1-2H3;7H,2-6H2,1H3;3-7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1711.46 g/mol, XLogP of 47.09, 45 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174482129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).