2,2,3-trimethyltridecane

C16H34 — CID 54405609

IUPAC2,2,3-trimethyltridecane
SMILESCCCCCCCCCCC(C)C(C)(C)C
InChIInChI=1S/C16H34/c1-6-7-8-9-10-11-12-13-14-15(2)16(3,4)5/h15H,6-14H2,1-5H3
InChIKeyVQLUBLLMBXHLFJ-UHFFFAOYSA-N
MW226.45 g/mol
LogP6.20
Rot. Bonds9

About 2,2,3-trimethyltridecane

2,2,3-trimethyltridecane (PubChem CID 54405609) has the molecular formula C16H34 and a molecular weight of 226.45 g/mol. Its IUPAC name is 2,2,3-trimethyltridecane.

Molecular Properties

Compound Name2,2,3-trimethyltridecane
PubChem CID54405609
Molecular FormulaC16H34
Molecular Weight226.45 g/mol
Exact Mass226.27
IUPAC Name2,2,3-trimethyltridecane
SMILESCCCCCCCCCCC(C)C(C)(C)C
InChIInChI=1S/C16H34/c1-6-7-8-9-10-11-12-13-14-15(2)16(3,4)5/h15H,6-14H2,1-5H3
InChIKeyVQLUBLLMBXHLFJ-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.45
LogP ≤ 56.20
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 2,2,3-trimethyltridecane?
The IUPAC name of 2,2,3-trimethyltridecane (CID 54405609) is 2,2,3-trimethyltridecane.
What is the SMILES notation for 2,2,3-trimethyltridecane?
The canonical SMILES for 2,2,3-trimethyltridecane is CCCCCCCCCCC(C)C(C)(C)C.
What is the InChIKey of 2,2,3-trimethyltridecane?
The InChIKey is VQLUBLLMBXHLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34/c1-6-7-8-9-10-11-12-13-14-15(2)16(3,4)5/h15H,6-14H2,1-5H3.
What are the key properties of 2,2,3-trimethyltridecane?
2,2,3-trimethyltridecane has a molecular weight of 226.45 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyltridecane is sourced from PubChem (CID 54405609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).