4,7-dimethyloct-5-en-1-yne

C10H16 — CID 57184871

IUPAC4,7-dimethyloct-5-en-1-yne
SMILESC#CCC(C)C=CC(C)C
InChIInChI=1S/C10H16/c1-5-6-10(4)8-7-9(2)3/h1,7-10H,6H2,2-4H3
InChIKeyRGQBKZQEHRYAQE-UHFFFAOYSA-N
MW136.24 g/mol
LogP2.86
Rot. Bonds3

About 4,7-dimethyloct-5-en-1-yne

4,7-dimethyloct-5-en-1-yne (PubChem CID 57184871) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 4,7-dimethyloct-5-en-1-yne.

Molecular Properties

Compound Name4,7-dimethyloct-5-en-1-yne
PubChem CID57184871
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name4,7-dimethyloct-5-en-1-yne
SMILESC#CCC(C)C=CC(C)C
InChIInChI=1S/C10H16/c1-5-6-10(4)8-7-9(2)3/h1,7-10H,6H2,2-4H3
InChIKeyRGQBKZQEHRYAQE-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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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Related Compounds

5-Methyl-3-heptene (cis-and trans-mixture)
CID 5462826
2,6-Dimethyl-3-heptene
CID 102326
3-Heptene, 2,6-dimethyl-
CID 5364654
Npc69930
CID 5358333
(E)-2,7-Dimethyl-4-octene
CID 5352220
3-Hexene, dimethyl-, (E)-
CID 5357256
(Z)-6-Methylhept-3-ene
CID 6430919
(Z)-2,6-dimethyl-3-heptene
CID 10953509
3-Octen-5-yne, 2,7-dimethyl-, (Z)-
CID 5368770
(Z)-5-Methylhept-3-ene
CID 5364727
3-Methyl-4-octene
CID 54030234
2-Methyloct-4-ene
CID 5463409

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyloct-5-en-1-yne?
The IUPAC name of 4,7-dimethyloct-5-en-1-yne (CID 57184871) is 4,7-dimethyloct-5-en-1-yne.
What is the SMILES notation for 4,7-dimethyloct-5-en-1-yne?
The canonical SMILES for 4,7-dimethyloct-5-en-1-yne is C#CCC(C)C=CC(C)C.
What is the InChIKey of 4,7-dimethyloct-5-en-1-yne?
The InChIKey is RGQBKZQEHRYAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-5-6-10(4)8-7-9(2)3/h1,7-10H,6H2,2-4H3.
What are the key properties of 4,7-dimethyloct-5-en-1-yne?
4,7-dimethyloct-5-en-1-yne has a molecular weight of 136.24 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyloct-5-en-1-yne is sourced from PubChem (CID 57184871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).