7-methylocta-1,5-diyne

C9H12 — CID 134995261

IUPAC7-methylocta-1,5-diyne
SMILESC#CCCC#CC(C)C
InChIInChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h1,9H,5-6H2,2-3H3
InChIKeyXQZKDIUNUZCERD-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.06
Rot. Bonds1

About 7-methylocta-1,5-diyne

7-methylocta-1,5-diyne (PubChem CID 134995261) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 7-methylocta-1,5-diyne.

Molecular Properties

Compound Name7-methylocta-1,5-diyne
PubChem CID134995261
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name7-methylocta-1,5-diyne
SMILESC#CCCC#CC(C)C
InChIInChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h1,9H,5-6H2,2-3H3
InChIKeyXQZKDIUNUZCERD-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.06
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 7-methylocta-1,5-diyne?
The IUPAC name of 7-methylocta-1,5-diyne (CID 134995261) is 7-methylocta-1,5-diyne.
What is the SMILES notation for 7-methylocta-1,5-diyne?
The canonical SMILES for 7-methylocta-1,5-diyne is C#CCCC#CC(C)C.
What is the InChIKey of 7-methylocta-1,5-diyne?
The InChIKey is XQZKDIUNUZCERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h1,9H,5-6H2,2-3H3.
What are the key properties of 7-methylocta-1,5-diyne?
7-methylocta-1,5-diyne has a molecular weight of 120.19 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylocta-1,5-diyne is sourced from PubChem (CID 134995261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).