7,7-dimethylnona-1,4-diyne

C11H16 — CID 123872084

IUPAC7,7-dimethylnona-1,4-diyne
SMILESC#CCC#CCC(C)(C)CC
InChIInChI=1S/C11H16/c1-5-7-8-9-10-11(3,4)6-2/h1H,6-7,10H2,2-4H3
InChIKeyXGKBDKULPSYJIU-UHFFFAOYSA-N
MW148.25 g/mol
LogP2.84
Rot. Bonds2

About 7,7-dimethylnona-1,4-diyne

7,7-dimethylnona-1,4-diyne (PubChem CID 123872084) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is 7,7-dimethylnona-1,4-diyne.

Molecular Properties

Compound Name7,7-dimethylnona-1,4-diyne
PubChem CID123872084
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Name7,7-dimethylnona-1,4-diyne
SMILESC#CCC#CCC(C)(C)CC
InChIInChI=1S/C11H16/c1-5-7-8-9-10-11(3,4)6-2/h1H,6-7,10H2,2-4H3
InChIKeyXGKBDKULPSYJIU-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 52.84
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 7,7-dimethylnona-1,4-diyne?
The IUPAC name of 7,7-dimethylnona-1,4-diyne (CID 123872084) is 7,7-dimethylnona-1,4-diyne.
What is the SMILES notation for 7,7-dimethylnona-1,4-diyne?
The canonical SMILES for 7,7-dimethylnona-1,4-diyne is C#CCC#CCC(C)(C)CC.
What is the InChIKey of 7,7-dimethylnona-1,4-diyne?
The InChIKey is XGKBDKULPSYJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-5-7-8-9-10-11(3,4)6-2/h1H,6-7,10H2,2-4H3.
What are the key properties of 7,7-dimethylnona-1,4-diyne?
7,7-dimethylnona-1,4-diyne has a molecular weight of 148.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethylnona-1,4-diyne is sourced from PubChem (CID 123872084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).