9,9-dimethyldec-1-yne

C12H22 — CID 169300385

IUPAC9,9-dimethyldec-1-yne
SMILESC#CCCCCCCC(C)(C)C
InChIInChI=1S/C12H22/c1-5-6-7-8-9-10-11-12(2,3)4/h1H,6-11H2,2-4H3
InChIKeyHJJOQKCLTHUSMI-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.01
Rot. Bonds5

About 9,9-dimethyldec-1-yne

9,9-dimethyldec-1-yne (PubChem CID 169300385) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 9,9-dimethyldec-1-yne.

Molecular Properties

Compound Name9,9-dimethyldec-1-yne
PubChem CID169300385
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name9,9-dimethyldec-1-yne
SMILESC#CCCCCCCC(C)(C)C
InChIInChI=1S/C12H22/c1-5-6-7-8-9-10-11-12(2,3)4/h1H,6-11H2,2-4H3
InChIKeyHJJOQKCLTHUSMI-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.01
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyldec-1-yne?
The IUPAC name of 9,9-dimethyldec-1-yne (CID 169300385) is 9,9-dimethyldec-1-yne.
What is the SMILES notation for 9,9-dimethyldec-1-yne?
The canonical SMILES for 9,9-dimethyldec-1-yne is C#CCCCCCCC(C)(C)C.
What is the InChIKey of 9,9-dimethyldec-1-yne?
The InChIKey is HJJOQKCLTHUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-5-6-7-8-9-10-11-12(2,3)4/h1H,6-11H2,2-4H3.
What are the key properties of 9,9-dimethyldec-1-yne?
9,9-dimethyldec-1-yne has a molecular weight of 166.31 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyldec-1-yne is sourced from PubChem (CID 169300385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).