2,3,3-trimethylhex-1-en-5-yne

C9H14 — CID 123638102

IUPAC2,3,3-trimethylhex-1-en-5-yne
SMILESC#CCC(C)(C)C(=C)C
InChIInChI=1S/C9H14/c1-6-7-9(4,5)8(2)3/h1H,2,7H2,3-5H3
InChIKeyUYNGPSYBXGOQMV-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.61
Rot. Bonds2

About 2,3,3-trimethylhex-1-en-5-yne

2,3,3-trimethylhex-1-en-5-yne (PubChem CID 123638102) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 2,3,3-trimethylhex-1-en-5-yne.

Molecular Properties

Compound Name2,3,3-trimethylhex-1-en-5-yne
PubChem CID123638102
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name2,3,3-trimethylhex-1-en-5-yne
SMILESC#CCC(C)(C)C(=C)C
InChIInChI=1S/C9H14/c1-6-7-9(4,5)8(2)3/h1H,2,7H2,3-5H3
InChIKeyUYNGPSYBXGOQMV-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.61
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

2,2,3-trimethylbut-3-en-1-ol
CID 4606994
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
2-ethyl-2-methylpent-4-ynenitrile
CID 130513645
(3R)-2,3-dimethylhex-5-yn-3-ol
CID 101411316
3,3-dimethylhex-5-yn-1-ol
CID 58124842
N-ethyl-2-methyl-N-prop-2-ynylprop-2-en-1-amine
CID 130666079
4,4-dimethylhex-1-yne
CID 529272
4-prop-2-ynylhepta-1,6-diyn-4-ol
CID 87493647
2-methylpent-4-yne-2-sulfinic acid
CID 91422166
2-prop-2-ynoxyprop-1-ene
CID 15853200
2-cyclopropylpent-4-yn-2-ol
CID 10654223

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylhex-1-en-5-yne?
The IUPAC name of 2,3,3-trimethylhex-1-en-5-yne (CID 123638102) is 2,3,3-trimethylhex-1-en-5-yne.
What is the SMILES notation for 2,3,3-trimethylhex-1-en-5-yne?
The canonical SMILES for 2,3,3-trimethylhex-1-en-5-yne is C#CCC(C)(C)C(=C)C.
What is the InChIKey of 2,3,3-trimethylhex-1-en-5-yne?
The InChIKey is UYNGPSYBXGOQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-6-7-9(4,5)8(2)3/h1H,2,7H2,3-5H3.
What are the key properties of 2,3,3-trimethylhex-1-en-5-yne?
2,3,3-trimethylhex-1-en-5-yne has a molecular weight of 122.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylhex-1-en-5-yne is sourced from PubChem (CID 123638102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).