nona-1,8-diyne

C9H12 — CID 16969

IUPACnona-1,8-diyne
SMILESC#CCCCCCC#C
InChIInChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2
InChIKeyDMOVPHYFYSASTC-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.20
Rot. Bonds4

About nona-1,8-diyne

nona-1,8-diyne (PubChem CID 16969) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is nona-1,8-diyne.

Molecular Properties

Compound Namenona-1,8-diyne
PubChem CID16969
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Namenona-1,8-diyne
SMILESC#CCCCCCC#C
InChIInChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2
InChIKeyDMOVPHYFYSASTC-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.20
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 nona-1,8-diyne?
The IUPAC name of nona-1,8-diyne (CID 16969) is nona-1,8-diyne.
What is the SMILES notation for nona-1,8-diyne?
The canonical SMILES for nona-1,8-diyne is C#CCCCCCC#C.
What is the InChIKey of nona-1,8-diyne?
The InChIKey is DMOVPHYFYSASTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2.
What are the key properties of nona-1,8-diyne?
nona-1,8-diyne has a molecular weight of 120.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,8-diyne is sourced from PubChem (CID 16969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).