4,4,5-trimethylundec-2-yne

C14H26 — CID 22267109

IUPAC4,4,5-trimethylundec-2-yne
SMILESCC#CC(C)(C)C(C)CCCCCC
InChIInChI=1S/C14H26/c1-6-8-9-10-11-13(3)14(4,5)12-7-2/h13H,6,8-11H2,1-5H3
InChIKeyKATSEJZYPZQRBH-UHFFFAOYSA-N
MW194.36 g/mol
LogP4.64
Rot. Bonds6

About 4,4,5-trimethylundec-2-yne

4,4,5-trimethylundec-2-yne (PubChem CID 22267109) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is 4,4,5-trimethylundec-2-yne.

Molecular Properties

Compound Name4,4,5-trimethylundec-2-yne
PubChem CID22267109
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name4,4,5-trimethylundec-2-yne
SMILESCC#CC(C)(C)C(C)CCCCCC
InChIInChI=1S/C14H26/c1-6-8-9-10-11-13(3)14(4,5)12-7-2/h13H,6,8-11H2,1-5H3
InChIKeyKATSEJZYPZQRBH-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 54.64
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-trimethylundec-2-yne?
The IUPAC name of 4,4,5-trimethylundec-2-yne (CID 22267109) is 4,4,5-trimethylundec-2-yne.
What is the SMILES notation for 4,4,5-trimethylundec-2-yne?
The canonical SMILES for 4,4,5-trimethylundec-2-yne is CC#CC(C)(C)C(C)CCCCCC.
What is the InChIKey of 4,4,5-trimethylundec-2-yne?
The InChIKey is KATSEJZYPZQRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26/c1-6-8-9-10-11-13(3)14(4,5)12-7-2/h13H,6,8-11H2,1-5H3.
What are the key properties of 4,4,5-trimethylundec-2-yne?
4,4,5-trimethylundec-2-yne has a molecular weight of 194.36 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylundec-2-yne is sourced from PubChem (CID 22267109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).