4,4-diethylocta-2,5-diyne

C12H18 — CID 583683

IUPAC4,4-diethylocta-2,5-diyne
SMILESCC#CC(C#CCC)(CC)CC
InChIInChI=1S/C12H18/c1-5-9-11-12(7-3,8-4)10-6-2/h5,7-8H2,1-4H3
InChIKeyQRKLQOICBQCZMS-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.23
Rot. Bonds2

About 4,4-diethylocta-2,5-diyne

4,4-diethylocta-2,5-diyne (PubChem CID 583683) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 4,4-diethylocta-2,5-diyne.

Molecular Properties

Compound Name4,4-diethylocta-2,5-diyne
PubChem CID583683
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name4,4-diethylocta-2,5-diyne
SMILESCC#CC(C#CCC)(CC)CC
InChIInChI=1S/C12H18/c1-5-9-11-12(7-3,8-4)10-6-2/h5,7-8H2,1-4H3
InChIKeyQRKLQOICBQCZMS-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;pent-2-yne
CID 165013869
3-aminohex-4-yn-3-ol
CID 172783999
N,N,3-triethylhex-4-yn-3-amine
CID 173345718
pentahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne
CID 58245632
3-ethylhex-1-en-4-yn-3-ol
CID 154292817
2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate
CID 164803614
sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid
CID 175221550
4-propylhept-2-yn-4-ol
CID 54327279
2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate
CID 165095311
4-methyltetradec-2-yn-4-amine
CID 54250396
8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne
CID 140972193
2,2-diaminobutanenitrile
CID 141036920

Frequently Asked Questions

What is the IUPAC name of 4,4-diethylocta-2,5-diyne?
The IUPAC name of 4,4-diethylocta-2,5-diyne (CID 583683) is 4,4-diethylocta-2,5-diyne.
What is the SMILES notation for 4,4-diethylocta-2,5-diyne?
The canonical SMILES for 4,4-diethylocta-2,5-diyne is CC#CC(C#CCC)(CC)CC.
What is the InChIKey of 4,4-diethylocta-2,5-diyne?
The InChIKey is QRKLQOICBQCZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-5-9-11-12(7-3,8-4)10-6-2/h5,7-8H2,1-4H3.
What are the key properties of 4,4-diethylocta-2,5-diyne?
4,4-diethylocta-2,5-diyne has a molecular weight of 162.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethylocta-2,5-diyne is sourced from PubChem (CID 583683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).