4,9-dimethyldeca-2,7-diyne

C12H18 — CID 173015468

IUPAC4,9-dimethyldeca-2,7-diyne
SMILESCC#CC(C)CCC#CC(C)C
InChIInChI=1S/C12H18/c1-5-8-12(4)10-7-6-9-11(2)3/h11-12H,7,10H2,1-4H3
InChIKeyOPDFQHVQQZUVCT-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.09
Rot. Bonds2

About 4,9-dimethyldeca-2,7-diyne

4,9-dimethyldeca-2,7-diyne (PubChem CID 173015468) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 4,9-dimethyldeca-2,7-diyne.

Molecular Properties

Compound Name4,9-dimethyldeca-2,7-diyne
PubChem CID173015468
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name4,9-dimethyldeca-2,7-diyne
SMILESCC#CC(C)CCC#CC(C)C
InChIInChI=1S/C12H18/c1-5-8-12(4)10-7-6-9-11(2)3/h11-12H,7,10H2,1-4H3
InChIKeyOPDFQHVQQZUVCT-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.09
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 4,9-dimethyldeca-2,7-diyne?
The IUPAC name of 4,9-dimethyldeca-2,7-diyne (CID 173015468) is 4,9-dimethyldeca-2,7-diyne.
What is the SMILES notation for 4,9-dimethyldeca-2,7-diyne?
The canonical SMILES for 4,9-dimethyldeca-2,7-diyne is CC#CC(C)CCC#CC(C)C.
What is the InChIKey of 4,9-dimethyldeca-2,7-diyne?
The InChIKey is OPDFQHVQQZUVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-5-8-12(4)10-7-6-9-11(2)3/h11-12H,7,10H2,1-4H3.
What are the key properties of 4,9-dimethyldeca-2,7-diyne?
4,9-dimethyldeca-2,7-diyne has a molecular weight of 162.28 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyldeca-2,7-diyne is sourced from PubChem (CID 173015468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).