3,4,5-trimethyloct-2-en-6-yne

C11H18 — CID 123457896

IUPAC3,4,5-trimethyloct-2-en-6-yne
SMILESCC#CC(C)C(C)C(C)=CC
InChIInChI=1S/C11H18/c1-6-8-10(4)11(5)9(3)7-2/h7,10-11H,1-5H3
InChIKeyRCRGEZZLDFQRBC-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.25
Rot. Bonds2

About 3,4,5-trimethyloct-2-en-6-yne

3,4,5-trimethyloct-2-en-6-yne (PubChem CID 123457896) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 3,4,5-trimethyloct-2-en-6-yne.

Molecular Properties

Compound Name3,4,5-trimethyloct-2-en-6-yne
PubChem CID123457896
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name3,4,5-trimethyloct-2-en-6-yne
SMILESCC#CC(C)C(C)C(C)=CC
InChIInChI=1S/C11H18/c1-6-8-10(4)11(5)9(3)7-2/h7,10-11H,1-5H3
InChIKeyRCRGEZZLDFQRBC-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3,4-trimethylhex-4-enal
CID 134888661
3,4,5,6-tetramethylocta-1,6-diene
CID 54426147
(3R,4R)-2,4-dimethylhept-5-yn-3-ol
CID 10986317
4,5,5-trimethylhex-2-yne
CID 529280
4,5,6-trimethylhept-2-yne
CID 123613876
(Z)-3,4-dimethylpent-2-ene;ethane
CID 143977238
(3R,4R)-3-methylhept-1-en-5-yn-4-ol
CID 13296357
5-butyl-3,4-dimethyldec-2-ene
CID 123501765
4-chloro-3-methylpent-2-ene
CID 85440898
methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate
CID 131207362
3-methylhex-4-yn-2-ylbenzene
CID 83936546
(2R,3S,4S)-3-methoxy-2,4-dimethylhept-5-yn-1-ol
CID 134974746

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyloct-2-en-6-yne?
The IUPAC name of 3,4,5-trimethyloct-2-en-6-yne (CID 123457896) is 3,4,5-trimethyloct-2-en-6-yne.
What is the SMILES notation for 3,4,5-trimethyloct-2-en-6-yne?
The canonical SMILES for 3,4,5-trimethyloct-2-en-6-yne is CC#CC(C)C(C)C(C)=CC.
What is the InChIKey of 3,4,5-trimethyloct-2-en-6-yne?
The InChIKey is RCRGEZZLDFQRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-6-8-10(4)11(5)9(3)7-2/h7,10-11H,1-5H3.
What are the key properties of 3,4,5-trimethyloct-2-en-6-yne?
3,4,5-trimethyloct-2-en-6-yne has a molecular weight of 150.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyloct-2-en-6-yne is sourced from PubChem (CID 123457896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).