2,3,3-trimethylpent-1-en-4-yne

C8H12 — CID 23186459

IUPAC2,3,3-trimethylpent-1-en-4-yne
SMILESC#CC(C)(C)C(=C)C
InChIInChI=1S/C8H12/c1-6-8(4,5)7(2)3/h1H,2H2,3-5H3
InChIKeyWDHDPFVTOXHSOJ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.22
Rot. Bonds1

About 2,3,3-trimethylpent-1-en-4-yne

2,3,3-trimethylpent-1-en-4-yne (PubChem CID 23186459) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 2,3,3-trimethylpent-1-en-4-yne.

Molecular Properties

Compound Name2,3,3-trimethylpent-1-en-4-yne
PubChem CID23186459
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name2,3,3-trimethylpent-1-en-4-yne
SMILESC#CC(C)(C)C(=C)C
InChIInChI=1S/C8H12/c1-6-8(4,5)7(2)3/h1H,2H2,3-5H3
InChIKeyWDHDPFVTOXHSOJ-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethyl-3-methylidenepent-1-yne
CID 564356
3-Heptyne, 2,2,6,6-tetramethyl-5-methylene-
CID 11829782
5,5-Dimethyl-4-methylidenehex-2-yne
CID 85774201
3,5-Ditert-butylhepta-3,4-dien-1,6-diyne
CID 101913958
1-Hexen-3-yne, 2-tert-butyl-
CID 556262
5-Methylidenehepta-1,3-diyne
CID 19908664
6,6-Dimethyl-5-methylidenehept-1-en-3-yne
CID 21450649
8-Methylnon-8-en-1,3,5-triyne
CID 58773331
2,3,3-Trimethylhex-1-en-5-yne
CID 123638102
4-Methyl-4-prop-1-en-2-ylhepta-1,6-diyne
CID 123989929
3,3-Dimethyl-6-methylideneoct-4-yne
CID 123992042
3-Tert-butylhepta-1,2-dien-4,6-diyne
CID 140659757

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylpent-1-en-4-yne?
The IUPAC name of 2,3,3-trimethylpent-1-en-4-yne (CID 23186459) is 2,3,3-trimethylpent-1-en-4-yne.
What is the SMILES notation for 2,3,3-trimethylpent-1-en-4-yne?
The canonical SMILES for 2,3,3-trimethylpent-1-en-4-yne is C#CC(C)(C)C(=C)C.
What is the InChIKey of 2,3,3-trimethylpent-1-en-4-yne?
The InChIKey is WDHDPFVTOXHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-6-8(4,5)7(2)3/h1H,2H2,3-5H3.
What are the key properties of 2,3,3-trimethylpent-1-en-4-yne?
2,3,3-trimethylpent-1-en-4-yne has a molecular weight of 108.18 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylpent-1-en-4-yne is sourced from PubChem (CID 23186459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).