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

C11H18 — CID 123151488

IUPAC4,5,6-trimethyloct-5-en-2-yne
SMILESCC#CC(C)C(C)=C(C)CC
InChIInChI=1S/C11H18/c1-6-8-10(4)11(5)9(3)7-2/h10H,7H2,1-5H3
InChIKeyATAMMHFDAIOEOH-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.39
Rot. Bonds2

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

4,5,6-trimethyloct-5-en-2-yne (PubChem CID 123151488) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 4,5,6-trimethyloct-5-en-2-yne.

Molecular Properties

Compound Name4,5,6-trimethyloct-5-en-2-yne
PubChem CID123151488
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name4,5,6-trimethyloct-5-en-2-yne
SMILESCC#CC(C)C(C)=C(C)CC
InChIInChI=1S/C11H18/c1-6-8-10(4)11(5)9(3)7-2/h10H,7H2,1-5H3
InChIKeyATAMMHFDAIOEOH-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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

2,3,4-Trimethylpent-2-ene
CID 11270
3-Hexene, 2,3,4,5-tetramethyl-, (Z)-
CID 3036382
3,4,5-Trimethyl-3-hexene
CID 53897566
2-Hexen-4-yne, 2-methyl-3-(1-methylethyl)-
CID 144376
3-Hexene, 2,3,4,5-tetramethyl-, (E)-
CID 3036383
(E)-2,3,4-trimethylhex-3-ene
CID 20470136
(Z)-2,3,4-trimethylhex-3-ene
CID 59821401
(E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne
CID 174029582
(4E,6E)-4,5,6,7-tetramethyldeca-4,6-dien-2,8-diyne
CID 12461986
(e)-4,7-Dimethyl-oct-4-en-2-yne
CID 25098853
(E)-3,4-ditert-butylhex-3-en-1,5-diyne
CID 100967834
3-Penten-1-yne, 4-methyl-3-(1-methylethyl)-
CID 143840

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyloct-5-en-2-yne?
The IUPAC name of 4,5,6-trimethyloct-5-en-2-yne (CID 123151488) is 4,5,6-trimethyloct-5-en-2-yne.
What is the SMILES notation for 4,5,6-trimethyloct-5-en-2-yne?
The canonical SMILES for 4,5,6-trimethyloct-5-en-2-yne is CC#CC(C)C(C)=C(C)CC.
What is the InChIKey of 4,5,6-trimethyloct-5-en-2-yne?
The InChIKey is ATAMMHFDAIOEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-6-8-10(4)11(5)9(3)7-2/h10H,7H2,1-5H3.
What are the key properties of 4,5,6-trimethyloct-5-en-2-yne?
4,5,6-trimethyloct-5-en-2-yne has a molecular weight of 150.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyloct-5-en-2-yne is sourced from PubChem (CID 123151488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).