2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane

C51H116 — CID 161353303

IUPAC2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane
SMILESCC(C)CCC(C)C.CCC(C)C.CCCC(C)C.CCCC(C)C(C)C.CCCCC(C)C.CCCCCC(C)C.CCCCCCC(C)C
InChIInChI=1S/C9H20.3C8H18.C7H16.C6H14.C5H12/c1-4-5-6-7-8-9(2)3;1-7(2)5-6-8(3)4;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;1-4-5-6-7(2)3;1-4-5-6(2)3;1-4-5(2)3/h9H,4-8H2,1-3H3;2*7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeyVOEZRJHEWNBUND-UHFFFAOYSA-N
MW729.49 g/mol
LogP20.32
Rot. Bonds21

About 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane

2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane (PubChem CID 161353303) has the molecular formula C51H116 and a molecular weight of 729.49 g/mol. Its IUPAC name is 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane.

Molecular Properties

Compound Name2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane
PubChem CID161353303
Molecular FormulaC51H116
Molecular Weight729.49 g/mol
Exact Mass728.91
IUPAC Name2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane
SMILESCC(C)CCC(C)C.CCC(C)C.CCCC(C)C.CCCC(C)C(C)C.CCCCC(C)C.CCCCCC(C)C.CCCCCCC(C)C
InChIInChI=1S/C9H20.3C8H18.C7H16.C6H14.C5H12/c1-4-5-6-7-8-9(2)3;1-7(2)5-6-8(3)4;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;1-4-5-6-7(2)3;1-4-5-6(2)3;1-4-5(2)3/h9H,4-8H2,1-3H3;2*7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeyVOEZRJHEWNBUND-UHFFFAOYSA-N
XLogP20.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.49
LogP ≤ 520.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane with MolForge

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Related Compounds

2-methylbutane;2-methyltridecane
CID 54106775
2,3-dimethylnonacosane
CID 71331945
2-methyloctacosane
CID 519147
2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
2,3-dimethylhexane;methane;2-methylbutane;2-methylpentane;3-methylpentane
CID 157158834
2,3,14,15-tetramethylhenicosane
CID 123460288
2,9,10-trimethyltridecane
CID 123263779
(3S)-2,3-dimethylnonane;methane
CID 159246988
methane;2-methylbutane;2-methylhexane
CID 167665387
2-methylheptadecane;hydrobromide
CID 174866228

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane?
The IUPAC name of 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane (CID 161353303) is 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane.
What is the SMILES notation for 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane?
The canonical SMILES for 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane is CC(C)CCC(C)C.CCC(C)C.CCCC(C)C.CCCC(C)C(C)C.CCCCC(C)C.CCCCCC(C)C.CCCCCCC(C)C.
What is the InChIKey of 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane?
The InChIKey is VOEZRJHEWNBUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.3C8H18.C7H16.C6H14.C5H12/c1-4-5-6-7-8-9(2)3;1-7(2)5-6-8(3)4;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;1-4-5-6-7(2)3;1-4-5-6(2)3;1-4-5(2)3/h9H,4-8H2,1-3H3;2*7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane?
2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane has a molecular weight of 729.49 g/mol, XLogP of 20.32, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane is sourced from PubChem (CID 161353303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).