methane;2-methylicosane

C22H48 — CID 157337652

IUPACmethane;2-methylicosane
SMILESC.CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H44.CH4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;/h21H,4-20H2,1-3H3;1H4
InChIKeyBGAGUHUGVFTUDM-UHFFFAOYSA-N
MW312.63 g/mol
LogP8.93
Rot. Bonds17

About methane;2-methylicosane

methane;2-methylicosane (PubChem CID 157337652) has the molecular formula C22H48 and a molecular weight of 312.63 g/mol. Its IUPAC name is methane;2-methylicosane.

Molecular Properties

Compound Namemethane;2-methylicosane
PubChem CID157337652
Molecular FormulaC22H48
Molecular Weight312.63 g/mol
Exact Mass312.38
IUPAC Namemethane;2-methylicosane
SMILESC.CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H44.CH4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;/h21H,4-20H2,1-3H3;1H4
InChIKeyBGAGUHUGVFTUDM-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.63
LogP ≤ 58.93
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-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
2-methyloctacosane
CID 519147
alumane;2-methyldecane
CID 174844655
azane;2-methyloctadecane
CID 175414560
2-methylnonane;heptahydrofluoride
CID 160801749
2-methyltricosane;hydrate
CID 172783998
2-methylheptadecane;hydrobromide
CID 174866228
ethane;2-methyloctane;pentane
CID 144527652
ethane;methane;2-methylheptane;propane
CID 143683767
2-methylbutane;2-methyltridecane
CID 54106775

Frequently Asked Questions

What is the IUPAC name of methane;2-methylicosane?
The IUPAC name of methane;2-methylicosane (CID 157337652) is methane;2-methylicosane.
What is the SMILES notation for methane;2-methylicosane?
The canonical SMILES for methane;2-methylicosane is C.CCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of methane;2-methylicosane?
The InChIKey is BGAGUHUGVFTUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44.CH4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;/h21H,4-20H2,1-3H3;1H4.
What are the key properties of methane;2-methylicosane?
methane;2-methylicosane has a molecular weight of 312.63 g/mol, XLogP of 8.93, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylicosane is sourced from PubChem (CID 157337652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).