4-ethynylhepta-1,6-diyne

C9H8 — CID 57051480

IUPAC4-ethynylhepta-1,6-diyne
SMILESC#CCC(C#C)CC#C
InChIInChI=1S/C9H8/c1-4-7-9(6-3)8-5-2/h1-3,9H,7-8H2
InChIKeyCZCXPOMRZQRDPA-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.28
Rot. Bonds2

About 4-ethynylhepta-1,6-diyne

4-ethynylhepta-1,6-diyne (PubChem CID 57051480) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is 4-ethynylhepta-1,6-diyne.

Molecular Properties

Compound Name4-ethynylhepta-1,6-diyne
PubChem CID57051480
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Name4-ethynylhepta-1,6-diyne
SMILESC#CCC(C#C)CC#C
InChIInChI=1S/C9H8/c1-4-7-9(6-3)8-5-2/h1-3,9H,7-8H2
InChIKeyCZCXPOMRZQRDPA-UHFFFAOYSA-N
XLogP1.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.28
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 4-ethynylhepta-1,6-diyne?
The IUPAC name of 4-ethynylhepta-1,6-diyne (CID 57051480) is 4-ethynylhepta-1,6-diyne.
What is the SMILES notation for 4-ethynylhepta-1,6-diyne?
The canonical SMILES for 4-ethynylhepta-1,6-diyne is C#CCC(C#C)CC#C.
What is the InChIKey of 4-ethynylhepta-1,6-diyne?
The InChIKey is CZCXPOMRZQRDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-4-7-9(6-3)8-5-2/h1-3,9H,7-8H2.
What are the key properties of 4-ethynylhepta-1,6-diyne?
4-ethynylhepta-1,6-diyne has a molecular weight of 116.16 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylhepta-1,6-diyne is sourced from PubChem (CID 57051480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).