3,7-dimethyloct-1-en-5-yne

C10H16 — CID 123774344

IUPAC3,7-dimethyloct-1-en-5-yne
SMILESC=CC(C)CC#CC(C)C
InChIInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,9-10H,1,8H2,2-4H3
InChIKeyASCZSLPKYMXMDX-UHFFFAOYSA-N
MW136.24 g/mol
LogP2.86
Rot. Bonds2

About 3,7-dimethyloct-1-en-5-yne

3,7-dimethyloct-1-en-5-yne (PubChem CID 123774344) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 3,7-dimethyloct-1-en-5-yne.

Molecular Properties

Compound Name3,7-dimethyloct-1-en-5-yne
PubChem CID123774344
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name3,7-dimethyloct-1-en-5-yne
SMILESC=CC(C)CC#CC(C)C
InChIInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,9-10H,1,8H2,2-4H3
InChIKeyASCZSLPKYMXMDX-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 52.86
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 3,7-dimethyloct-1-en-5-yne?
The IUPAC name of 3,7-dimethyloct-1-en-5-yne (CID 123774344) is 3,7-dimethyloct-1-en-5-yne.
What is the SMILES notation for 3,7-dimethyloct-1-en-5-yne?
The canonical SMILES for 3,7-dimethyloct-1-en-5-yne is C=CC(C)CC#CC(C)C.
What is the InChIKey of 3,7-dimethyloct-1-en-5-yne?
The InChIKey is ASCZSLPKYMXMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,9-10H,1,8H2,2-4H3.
What are the key properties of 3,7-dimethyloct-1-en-5-yne?
3,7-dimethyloct-1-en-5-yne has a molecular weight of 136.24 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-1-en-5-yne is sourced from PubChem (CID 123774344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).