4-ethynyl-2-methylhept-1-ene

C10H16 — CID 71403483

IUPAC4-ethynyl-2-methylhept-1-ene
SMILESC#CC(CCC)CC(=C)C
InChIInChI=1S/C10H16/c1-5-7-10(6-2)8-9(3)4/h2,10H,3,5,7-8H2,1,4H3
InChIKeyORSTZYKZAMZMCG-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.00
Rot. Bonds4

About 4-ethynyl-2-methylhept-1-ene

4-ethynyl-2-methylhept-1-ene (PubChem CID 71403483) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 4-ethynyl-2-methylhept-1-ene.

Molecular Properties

Compound Name4-ethynyl-2-methylhept-1-ene
PubChem CID71403483
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name4-ethynyl-2-methylhept-1-ene
SMILESC#CC(CCC)CC(=C)C
InChIInChI=1S/C10H16/c1-5-7-10(6-2)8-9(3)4/h2,10H,3,5,7-8H2,1,4H3
InChIKeyORSTZYKZAMZMCG-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylhept-1-ene?
The IUPAC name of 4-ethynyl-2-methylhept-1-ene (CID 71403483) is 4-ethynyl-2-methylhept-1-ene.
What is the SMILES notation for 4-ethynyl-2-methylhept-1-ene?
The canonical SMILES for 4-ethynyl-2-methylhept-1-ene is C#CC(CCC)CC(=C)C.
What is the InChIKey of 4-ethynyl-2-methylhept-1-ene?
The InChIKey is ORSTZYKZAMZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-5-7-10(6-2)8-9(3)4/h2,10H,3,5,7-8H2,1,4H3.
What are the key properties of 4-ethynyl-2-methylhept-1-ene?
4-ethynyl-2-methylhept-1-ene has a molecular weight of 136.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylhept-1-ene is sourced from PubChem (CID 71403483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).