3-methylhenicosane

C22H46 — CID 522120

IUPAC3-methylhenicosane
SMILESCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3
InChIKeyOSJUENOXPFOHLF-UHFFFAOYSA-N
MW310.61 g/mol
LogP8.68
Rot. Bonds18

About 3-methylhenicosane

3-methylhenicosane (PubChem CID 522120) has the molecular formula C22H46 and a molecular weight of 310.61 g/mol. Its IUPAC name is 3-methylhenicosane.

Molecular Properties

Compound Name3-methylhenicosane
PubChem CID522120
Molecular FormulaC22H46
Molecular Weight310.61 g/mol
Exact Mass310.36
IUPAC Name3-methylhenicosane
SMILESCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3
InChIKeyOSJUENOXPFOHLF-UHFFFAOYSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.61
LogP ≤ 58.68
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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Frequently Asked Questions

What is the IUPAC name of 3-methylhenicosane?
The IUPAC name of 3-methylhenicosane (CID 522120) is 3-methylhenicosane.
What is the SMILES notation for 3-methylhenicosane?
The canonical SMILES for 3-methylhenicosane is CCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 3-methylhenicosane?
The InChIKey is OSJUENOXPFOHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3.
What are the key properties of 3-methylhenicosane?
3-methylhenicosane has a molecular weight of 310.61 g/mol, XLogP of 8.68, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhenicosane is sourced from PubChem (CID 522120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).