2-methylpentaoctacontane

C86H174 — CID 90745672

IUPAC2-methylpentaoctacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C86H174/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86(2)3/h86H,4-85H2,1-3H3
InChIKeyUBMOMUKDEWIEFH-UHFFFAOYSA-N
MW1208.34 g/mol
LogP33.65
Rot. Bonds82

About 2-methylpentaoctacontane

2-methylpentaoctacontane (PubChem CID 90745672) has the molecular formula C86H174 and a molecular weight of 1208.34 g/mol. Its IUPAC name is 2-methylpentaoctacontane.

Molecular Properties

Compound Name2-methylpentaoctacontane
PubChem CID90745672
Molecular FormulaC86H174
Molecular Weight1208.34 g/mol
Exact Mass1207.36
IUPAC Name2-methylpentaoctacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C86H174/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86(2)3/h86H,4-85H2,1-3H3
InChIKeyUBMOMUKDEWIEFH-UHFFFAOYSA-N
XLogP33.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds82
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.34
LogP ≤ 533.65
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
CID 23415
2-methyltetratriacontane
CID 14275207
2-methyloctacosane
CID 519147
alumane;2-methyldecane
CID 174844655
2-methylnonane;heptahydrofluoride
CID 160801749
azane;2-methyloctadecane
CID 175414560
methane;2-methylicosane
CID 157337652
2-methyltricosane;hydrate
CID 172783998
2-methylheptadecane;hydrobromide
CID 174866228
2-methylbutane;2-methyltridecane
CID 54106775
ethane;2-methyloctane;pentane
CID 144527652
bis(2-methylheptane);propane
CID 158714851

Frequently Asked Questions

What is the IUPAC name of 2-methylpentaoctacontane?
The IUPAC name of 2-methylpentaoctacontane (CID 90745672) is 2-methylpentaoctacontane.
What is the SMILES notation for 2-methylpentaoctacontane?
The canonical SMILES for 2-methylpentaoctacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 2-methylpentaoctacontane?
The InChIKey is UBMOMUKDEWIEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H174/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86(2)3/h86H,4-85H2,1-3H3.
What are the key properties of 2-methylpentaoctacontane?
2-methylpentaoctacontane has a molecular weight of 1208.34 g/mol, XLogP of 33.65, 82 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentaoctacontane is sourced from PubChem (CID 90745672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).