octa-1,2-dien-6-yne

C8H10 — CID 57010013

IUPACocta-1,2-dien-6-yne
SMILESC=C=CCCC#CC
InChIInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h5H,1,7-8H2,2H3
InChIKeyOXXWZFFVCOYFLM-UHFFFAOYSA-N
MW106.17 g/mol
LogP2.13
Rot. Bonds2

About octa-1,2-dien-6-yne

octa-1,2-dien-6-yne (PubChem CID 57010013) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is octa-1,2-dien-6-yne.

Molecular Properties

Compound Nameocta-1,2-dien-6-yne
PubChem CID57010013
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Nameocta-1,2-dien-6-yne
SMILESC=C=CCCC#CC
InChIInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h5H,1,7-8H2,2H3
InChIKeyOXXWZFFVCOYFLM-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octa-1,2-dien-6-yne?
The IUPAC name of octa-1,2-dien-6-yne (CID 57010013) is octa-1,2-dien-6-yne.
What is the SMILES notation for octa-1,2-dien-6-yne?
The canonical SMILES for octa-1,2-dien-6-yne is C=C=CCCC#CC.
What is the InChIKey of octa-1,2-dien-6-yne?
The InChIKey is OXXWZFFVCOYFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h5H,1,7-8H2,2H3.
What are the key properties of octa-1,2-dien-6-yne?
octa-1,2-dien-6-yne has a molecular weight of 106.17 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,2-dien-6-yne is sourced from PubChem (CID 57010013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).