4,4,5-trimethyltridec-2-yne

C16H30 — CID 91421702

IUPAC4,4,5-trimethyltridec-2-yne
SMILESCC#CC(C)(C)C(C)CCCCCCCC
InChIInChI=1S/C16H30/c1-6-8-9-10-11-12-13-15(3)16(4,5)14-7-2/h15H,6,8-13H2,1-5H3
InChIKeyNZXWNJVCKJSCFE-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.42
Rot. Bonds8

About 4,4,5-trimethyltridec-2-yne

4,4,5-trimethyltridec-2-yne (PubChem CID 91421702) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 4,4,5-trimethyltridec-2-yne.

Molecular Properties

Compound Name4,4,5-trimethyltridec-2-yne
PubChem CID91421702
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name4,4,5-trimethyltridec-2-yne
SMILESCC#CC(C)(C)C(C)CCCCCCCC
InChIInChI=1S/C16H30/c1-6-8-9-10-11-12-13-15(3)16(4,5)14-7-2/h15H,6,8-13H2,1-5H3
InChIKeyNZXWNJVCKJSCFE-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyltridec-2-yne?
The IUPAC name of 4,4,5-trimethyltridec-2-yne (CID 91421702) is 4,4,5-trimethyltridec-2-yne.
What is the SMILES notation for 4,4,5-trimethyltridec-2-yne?
The canonical SMILES for 4,4,5-trimethyltridec-2-yne is CC#CC(C)(C)C(C)CCCCCCCC.
What is the InChIKey of 4,4,5-trimethyltridec-2-yne?
The InChIKey is NZXWNJVCKJSCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-6-8-9-10-11-12-13-15(3)16(4,5)14-7-2/h15H,6,8-13H2,1-5H3.
What are the key properties of 4,4,5-trimethyltridec-2-yne?
4,4,5-trimethyltridec-2-yne has a molecular weight of 222.42 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyltridec-2-yne is sourced from PubChem (CID 91421702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).