5-methylhept-3-yne

C8H14 — CID 521962

IUPAC5-methylhept-3-yne
SMILESCCC#CC(C)CC
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h8H,4-5H2,1-3H3
InChIKeyUCTGGLKZKKZBNO-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.45
Rot. Bonds1

About 5-methylhept-3-yne

5-methylhept-3-yne (PubChem CID 521962) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 5-methylhept-3-yne.

Molecular Properties

Compound Name5-methylhept-3-yne
PubChem CID521962
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name5-methylhept-3-yne
SMILESCCC#CC(C)CC
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h8H,4-5H2,1-3H3
InChIKeyUCTGGLKZKKZBNO-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.45
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-methylhept-3-yne?
The IUPAC name of 5-methylhept-3-yne (CID 521962) is 5-methylhept-3-yne.
What is the SMILES notation for 5-methylhept-3-yne?
The canonical SMILES for 5-methylhept-3-yne is CCC#CC(C)CC.
What is the InChIKey of 5-methylhept-3-yne?
The InChIKey is UCTGGLKZKKZBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-4-6-7-8(3)5-2/h8H,4-5H2,1-3H3.
What are the key properties of 5-methylhept-3-yne?
5-methylhept-3-yne has a molecular weight of 110.20 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhept-3-yne is sourced from PubChem (CID 521962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).