4,5,6-trimethyloct-2-yne

C11H20 — CID 22223926

IUPAC4,5,6-trimethyloct-2-yne
SMILESCC#CC(C)C(C)C(C)CC
InChIInChI=1S/C11H20/c1-6-8-10(4)11(5)9(3)7-2/h9-11H,7H2,1-5H3
InChIKeyVNBLYSJMWCBCKK-UHFFFAOYSA-N
MW152.28 g/mol
LogP3.33
Rot. Bonds3

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

4,5,6-trimethyloct-2-yne (PubChem CID 22223926) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is 4,5,6-trimethyloct-2-yne.

Molecular Properties

Compound Name4,5,6-trimethyloct-2-yne
PubChem CID22223926
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name4,5,6-trimethyloct-2-yne
SMILESCC#CC(C)C(C)C(C)CC
InChIInChI=1S/C11H20/c1-6-8-10(4)11(5)9(3)7-2/h9-11H,7H2,1-5H3
InChIKeyVNBLYSJMWCBCKK-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.33
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

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(2R,3S,4S)-3-methoxy-2,4-dimethylhept-5-yn-1-ol
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3-methoxy-2,4-dimethylhept-5-yn-1-ol
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(4R,5S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyldec-2-yn-5-ol
CID 25107660
ethane;3,4,5,6,7,8,9,10,11-nonamethyltridecane;sulfane;3,4,5,6-tetramethyloctane;tungsten
CID 162191243
4,5,5-trimethylhex-2-yne
CID 529280
4-ethyl-6-methoxyhex-2-yne
CID 178086541
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CID 159261482
(3R)-4,5-dimethylheptan-3-amine
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(2S,3R)-3-methylpentan-2-ol
CID 6993006
bis(2,3-dimethylpentane);tetrakis(2-methylbutane)
CID 158387932

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyloct-2-yne?
The IUPAC name of 4,5,6-trimethyloct-2-yne (CID 22223926) is 4,5,6-trimethyloct-2-yne.
What is the SMILES notation for 4,5,6-trimethyloct-2-yne?
The canonical SMILES for 4,5,6-trimethyloct-2-yne is CC#CC(C)C(C)C(C)CC.
What is the InChIKey of 4,5,6-trimethyloct-2-yne?
The InChIKey is VNBLYSJMWCBCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20/c1-6-8-10(4)11(5)9(3)7-2/h9-11H,7H2,1-5H3.
What are the key properties of 4,5,6-trimethyloct-2-yne?
4,5,6-trimethyloct-2-yne has a molecular weight of 152.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyloct-2-yne is sourced from PubChem (CID 22223926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).