2,8,9-trimethyldec-3-yne

C13H24 — CID 159280610

IUPAC2,8,9-trimethyldec-3-yne
SMILESCC(C)C#CCCCC(C)C(C)C
InChIInChI=1S/C13H24/c1-11(2)9-7-6-8-10-13(5)12(3)4/h11-13H,6,8,10H2,1-5H3
InChIKeyMZFYBBFRPLVNFL-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.11
Rot. Bonds4

About 2,8,9-trimethyldec-3-yne

2,8,9-trimethyldec-3-yne (PubChem CID 159280610) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 2,8,9-trimethyldec-3-yne.

Molecular Properties

Compound Name2,8,9-trimethyldec-3-yne
PubChem CID159280610
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name2,8,9-trimethyldec-3-yne
SMILESCC(C)C#CCCCC(C)C(C)C
InChIInChI=1S/C13H24/c1-11(2)9-7-6-8-10-13(5)12(3)4/h11-13H,6,8,10H2,1-5H3
InChIKeyMZFYBBFRPLVNFL-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.11
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 2,8,9-trimethyldec-3-yne?
The IUPAC name of 2,8,9-trimethyldec-3-yne (CID 159280610) is 2,8,9-trimethyldec-3-yne.
What is the SMILES notation for 2,8,9-trimethyldec-3-yne?
The canonical SMILES for 2,8,9-trimethyldec-3-yne is CC(C)C#CCCCC(C)C(C)C.
What is the InChIKey of 2,8,9-trimethyldec-3-yne?
The InChIKey is MZFYBBFRPLVNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-11(2)9-7-6-8-10-13(5)12(3)4/h11-13H,6,8,10H2,1-5H3.
What are the key properties of 2,8,9-trimethyldec-3-yne?
2,8,9-trimethyldec-3-yne has a molecular weight of 180.33 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,9-trimethyldec-3-yne is sourced from PubChem (CID 159280610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).