4,4,5,5,6,6-hexamethylhept-2-yne

C13H24 — CID 58944279

IUPAC4,4,5,5,6,6-hexamethylhept-2-yne
SMILESCC#CC(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C13H24/c1-9-10-12(5,6)13(7,8)11(2,3)4/h1-8H3
InChIKeyDOUCHVRYGMTNPJ-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.11
Rot. Bonds1

About 4,4,5,5,6,6-hexamethylhept-2-yne

4,4,5,5,6,6-hexamethylhept-2-yne (PubChem CID 58944279) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexamethylhept-2-yne.

Molecular Properties

Compound Name4,4,5,5,6,6-hexamethylhept-2-yne
PubChem CID58944279
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name4,4,5,5,6,6-hexamethylhept-2-yne
SMILESCC#CC(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C13H24/c1-9-10-12(5,6)13(7,8)11(2,3)4/h1-8H3
InChIKeyDOUCHVRYGMTNPJ-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 22256088
CID 22256088
3,3-dimethylhex-4-yn-2-one
CID 20642845
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21-tetracontamethyldocosane
CID 123795334
4-hydroperoxy-4-methylpent-2-yne
CID 134830649
2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide
CID 140583009
carbanide;4,4-dimethylpent-2-yne;methane;methanone;bis(yttrium)
CID 158819909
2,3-dimethylhex-4-yn-3-ol
CID 2753152
2-methyl-2-prop-1-ynylpropanedioic acid
CID 71363098
2-methylpent-3-yne-2-sulfinate
CID 90961293
1-bromobut-2-yne-1,1-diol
CID 143710629
2-amino-2-methylpent-3-yn-1-ol;hydrochloride
CID 87878432
(4R)-4-methylhept-2-yn-4-ol
CID 7022339

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexamethylhept-2-yne?
The IUPAC name of 4,4,5,5,6,6-hexamethylhept-2-yne (CID 58944279) is 4,4,5,5,6,6-hexamethylhept-2-yne.
What is the SMILES notation for 4,4,5,5,6,6-hexamethylhept-2-yne?
The canonical SMILES for 4,4,5,5,6,6-hexamethylhept-2-yne is CC#CC(C)(C)C(C)(C)C(C)(C)C.
What is the InChIKey of 4,4,5,5,6,6-hexamethylhept-2-yne?
The InChIKey is DOUCHVRYGMTNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-9-10-12(5,6)13(7,8)11(2,3)4/h1-8H3.
What are the key properties of 4,4,5,5,6,6-hexamethylhept-2-yne?
4,4,5,5,6,6-hexamethylhept-2-yne has a molecular weight of 180.33 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexamethylhept-2-yne is sourced from PubChem (CID 58944279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).