2,2,3,3-tetramethyldodec-4-yne

C16H30 — CID 123959581

IUPAC2,2,3,3-tetramethyldodec-4-yne
SMILESCCCCCCCC#CC(C)(C)C(C)(C)C
InChIInChI=1S/C16H30/c1-7-8-9-10-11-12-13-14-16(5,6)15(2,3)4/h7-12H2,1-6H3
InChIKeyBTXINHCAGKCJGQ-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.42
Rot. Bonds5

About 2,2,3,3-tetramethyldodec-4-yne

2,2,3,3-tetramethyldodec-4-yne (PubChem CID 123959581) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 2,2,3,3-tetramethyldodec-4-yne.

Molecular Properties

Compound Name2,2,3,3-tetramethyldodec-4-yne
PubChem CID123959581
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name2,2,3,3-tetramethyldodec-4-yne
SMILESCCCCCCCC#CC(C)(C)C(C)(C)C
InChIInChI=1S/C16H30/c1-7-8-9-10-11-12-13-14-16(5,6)15(2,3)4/h7-12H2,1-6H3
InChIKeyBTXINHCAGKCJGQ-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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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Related Compounds

1,1,1-trifluoroundec-2-yne
CID 87327647
henicos-8-yne
CID 22224321
3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol
CID 13113251
2-methyldec-3-yne-1,2-diol
CID 121216457
3-methylundec-1-en-4-yn-3-ol
CID 121007343
6-methyltridec-7-yn-6-ol
CID 10353086
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
2-methyltrideca-3,5-diyn-2-ol
CID 101092007
2,2-dimethyltridec-4-yn-3-one
CID 15174370
2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne
CID 3723469

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyldodec-4-yne?
The IUPAC name of 2,2,3,3-tetramethyldodec-4-yne (CID 123959581) is 2,2,3,3-tetramethyldodec-4-yne.
What is the SMILES notation for 2,2,3,3-tetramethyldodec-4-yne?
The canonical SMILES for 2,2,3,3-tetramethyldodec-4-yne is CCCCCCCC#CC(C)(C)C(C)(C)C.
What is the InChIKey of 2,2,3,3-tetramethyldodec-4-yne?
The InChIKey is BTXINHCAGKCJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-7-8-9-10-11-12-13-14-16(5,6)15(2,3)4/h7-12H2,1-6H3.
What are the key properties of 2,2,3,3-tetramethyldodec-4-yne?
2,2,3,3-tetramethyldodec-4-yne has a molecular weight of 222.42 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyldodec-4-yne is sourced from PubChem (CID 123959581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).