4-methylpent-3-en-1-yne

C6H8 — CID 534132

IUPAC4-methylpent-3-en-1-yne
SMILESC#CC=C(C)C
InChIInChI=1S/C6H8/c1-4-5-6(2)3/h1,5H,2-3H3
InChIKeyXTVVYQMNTDBDNS-UHFFFAOYSA-N
MW80.13 g/mol
LogP1.59
Rot. Bonds

About 4-methylpent-3-en-1-yne

4-methylpent-3-en-1-yne (PubChem CID 534132) has the molecular formula C6H8 and a molecular weight of 80.13 g/mol. Its IUPAC name is 4-methylpent-3-en-1-yne.

Molecular Properties

Compound Name4-methylpent-3-en-1-yne
PubChem CID534132
Molecular FormulaC6H8
Molecular Weight80.13 g/mol
Exact Mass80.06
IUPAC Name4-methylpent-3-en-1-yne
SMILESC#CC=C(C)C
InChIInChI=1S/C6H8/c1-4-5-6(2)3/h1,5H,2-3H3
InChIKeyXTVVYQMNTDBDNS-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.13
LogP ≤ 51.59
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 4-methylpent-3-en-1-yne?
The IUPAC name of 4-methylpent-3-en-1-yne (CID 534132) is 4-methylpent-3-en-1-yne.
What is the SMILES notation for 4-methylpent-3-en-1-yne?
The canonical SMILES for 4-methylpent-3-en-1-yne is C#CC=C(C)C.
What is the InChIKey of 4-methylpent-3-en-1-yne?
The InChIKey is XTVVYQMNTDBDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8/c1-4-5-6(2)3/h1,5H,2-3H3.
What are the key properties of 4-methylpent-3-en-1-yne?
4-methylpent-3-en-1-yne has a molecular weight of 80.13 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-en-1-yne is sourced from PubChem (CID 534132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).