5,5-dimethylhex-3-en-1-yne

C8H12 — CID 522732

IUPAC5,5-dimethylhex-3-en-1-yne
SMILESC#CC=CC(C)(C)C
InChIInChI=1S/C8H12/c1-5-6-7-8(2,3)4/h1,6-7H,2-4H3
InChIKeyHTRVREURCYRGAX-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.22
Rot. Bonds

About 5,5-dimethylhex-3-en-1-yne

5,5-dimethylhex-3-en-1-yne (PubChem CID 522732) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 5,5-dimethylhex-3-en-1-yne.

Molecular Properties

Compound Name5,5-dimethylhex-3-en-1-yne
PubChem CID522732
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name5,5-dimethylhex-3-en-1-yne
SMILESC#CC=CC(C)(C)C
InChIInChI=1S/C8H12/c1-5-6-7-8(2,3)4/h1,6-7H,2-4H3
InChIKeyHTRVREURCYRGAX-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.22
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

(3E,6Z,9Z,12Z)-3,6,9,12-Pentadecatetraen-1-yne
CID 15512554
(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraen-1-yne
CID 11148342
Pentadeca-3,6,9,12-tetraen-1-yne
CID 73196966
2,2,7,7-Tetramethyl-3-octen-5-yne
CID 5362919
CID 522731
CID 522731
Non-enediyne
CID 54465640
(E)-5,5-Dimethyl-3-hexen-1-yne
CID 5463537
(3E)-2,2-dimethyl-3-decen-5-yne
CID 6536933
(z)-2,2,7,7-(Tetramethyl)oct-5-en-3-yne
CID 11116397
3-trans-Nonen-1,6-diyne
CID 129727258
3-Decen-5-yne, 2,2-dimethyl-, (Z)-
CID 5368739
3-Hexen-1-yne, 5,5-dimethyl-, (Z)-
CID 5463538

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhex-3-en-1-yne?
The IUPAC name of 5,5-dimethylhex-3-en-1-yne (CID 522732) is 5,5-dimethylhex-3-en-1-yne.
What is the SMILES notation for 5,5-dimethylhex-3-en-1-yne?
The canonical SMILES for 5,5-dimethylhex-3-en-1-yne is C#CC=CC(C)(C)C.
What is the InChIKey of 5,5-dimethylhex-3-en-1-yne?
The InChIKey is HTRVREURCYRGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-5-6-7-8(2,3)4/h1,6-7H,2-4H3.
What are the key properties of 5,5-dimethylhex-3-en-1-yne?
5,5-dimethylhex-3-en-1-yne has a molecular weight of 108.18 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhex-3-en-1-yne is sourced from PubChem (CID 522732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).