5-methylhex-3-en-1-yne

C7H10 — CID 522731

IUPAC5-methylhex-3-en-1-yne
SMILESC#CC=CC(C)C
InChIInChI=1S/C7H10/c1-4-5-6-7(2)3/h1,5-7H,2-3H3
InChIKeyYPAAIRQADKROCE-UHFFFAOYSA-N
MW94.16 g/mol
LogP1.83
Rot. Bonds1

About 5-methylhex-3-en-1-yne

5-methylhex-3-en-1-yne (PubChem CID 522731) has the molecular formula C7H10 and a molecular weight of 94.16 g/mol. Its IUPAC name is 5-methylhex-3-en-1-yne.

Molecular Properties

Compound Name5-methylhex-3-en-1-yne
PubChem CID522731
Molecular FormulaC7H10
Molecular Weight94.16 g/mol
Exact Mass94.08
IUPAC Name5-methylhex-3-en-1-yne
SMILESC#CC=CC(C)C
InChIInChI=1S/C7H10/c1-4-5-6-7(2)3/h1,5-7H,2-3H3
InChIKeyYPAAIRQADKROCE-UHFFFAOYSA-N
XLogP1.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.16
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylhex-3-en-1-yne?
The IUPAC name of 5-methylhex-3-en-1-yne (CID 522731) is 5-methylhex-3-en-1-yne.
What is the SMILES notation for 5-methylhex-3-en-1-yne?
The canonical SMILES for 5-methylhex-3-en-1-yne is C#CC=CC(C)C.
What is the InChIKey of 5-methylhex-3-en-1-yne?
The InChIKey is YPAAIRQADKROCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10/c1-4-5-6-7(2)3/h1,5-7H,2-3H3.
What are the key properties of 5-methylhex-3-en-1-yne?
5-methylhex-3-en-1-yne has a molecular weight of 94.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-3-en-1-yne is sourced from PubChem (CID 522731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).