3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane

C55H126 — CID 161470196

IUPAC3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane
SMILESCCC(C)(C)CC.CCC(C)CC.CCCC(C)CC.CCCCC(C)CC.CCCCCC.CCCCCC.CCCCCC(C)C.CCCCCCC
InChIInChI=1S/2C8H18.3C7H16.3C6H14/c1-4-5-6-7-8(2)3;1-4-6-7-8(3)5-2;1-5-7(3,4)6-2;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-4-6(3)5-2;2*1-3-5-6-4-2/h2*8H,4-7H2,1-3H3;5-6H2,1-4H3;7H,4-6H2,1-3H3;3-7H2,1-2H3;6H,4-5H2,1-3H3;2*3-6H2,1-2H3
InChIKeyWCYXWHCZHYDYDY-UHFFFAOYSA-N
MW787.61 g/mol
LogP22.70
Rot. Bonds25

About 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane

3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane (PubChem CID 161470196) has the molecular formula C55H126 and a molecular weight of 787.61 g/mol. Its IUPAC name is 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane.

Molecular Properties

Compound Name3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane
PubChem CID161470196
Molecular FormulaC55H126
Molecular Weight787.61 g/mol
Exact Mass786.99
IUPAC Name3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane
SMILESCCC(C)(C)CC.CCC(C)CC.CCCC(C)CC.CCCCC(C)CC.CCCCCC.CCCCCC.CCCCCC(C)C.CCCCCCC
InChIInChI=1S/2C8H18.3C7H16.3C6H14/c1-4-5-6-7-8(2)3;1-4-6-7-8(3)5-2;1-5-7(3,4)6-2;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-4-6(3)5-2;2*1-3-5-6-4-2/h2*8H,4-7H2,1-3H3;5-6H2,1-4H3;7H,4-6H2,1-3H3;3-7H2,1-2H3;6H,4-5H2,1-3H3;2*3-6H2,1-2H3
InChIKeyWCYXWHCZHYDYDY-UHFFFAOYSA-N
XLogP22.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.61
LogP ≤ 522.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyldecane;3-methylheptane;3-methylundecane
CID 91314766
2-methyloctane;4-methyloctane;nonane
CID 160563952
3,3-dimethylpentane;2-methylhexane
CID 158289309
2-methylhexane;3-methylhexane
CID 123646192
3-methylheptane;2-methylpentane
CID 165405793
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
3-methylheptane;octane
CID 144782281
(3R)-3-methyltetracosane
CID 162842417
3-methyldodecane
CID 28469
3,13,19-trimethylheptatriacontane
CID 172565400

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane?
The IUPAC name of 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane (CID 161470196) is 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane.
What is the SMILES notation for 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane?
The canonical SMILES for 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane is CCC(C)(C)CC.CCC(C)CC.CCCC(C)CC.CCCCC(C)CC.CCCCCC.CCCCCC.CCCCCC(C)C.CCCCCCC.
What is the InChIKey of 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane?
The InChIKey is WCYXWHCZHYDYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18.3C7H16.3C6H14/c1-4-5-6-7-8(2)3;1-4-6-7-8(3)5-2;1-5-7(3,4)6-2;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-4-6(3)5-2;2*1-3-5-6-4-2/h2*8H,4-7H2,1-3H3;5-6H2,1-4H3;7H,4-6H2,1-3H3;3-7H2,1-2H3;6H,4-5H2,1-3H3;2*3-6H2,1-2H3.
What are the key properties of 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane?
3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane has a molecular weight of 787.61 g/mol, XLogP of 22.70, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane is sourced from PubChem (CID 161470196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).