4-ethyldeca-2,5,7-triyne

C12H14 — CID 141031457

IUPAC4-ethyldeca-2,5,7-triyne
SMILESCC#CC(C#CC#CCC)CC
InChIInChI=1S/C12H14/c1-4-7-8-9-11-12(6-3)10-5-2/h12H,4,6H2,1-3H3
InChIKeyKMHMDLXVZMELNT-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.45
Rot. Bonds1

About 4-ethyldeca-2,5,7-triyne

4-ethyldeca-2,5,7-triyne (PubChem CID 141031457) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-ethyldeca-2,5,7-triyne.

Molecular Properties

Compound Name4-ethyldeca-2,5,7-triyne
PubChem CID141031457
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name4-ethyldeca-2,5,7-triyne
SMILESCC#CC(C#CC#CCC)CC
InChIInChI=1S/C12H14/c1-4-7-8-9-11-12(6-3)10-5-2/h12H,4,6H2,1-3H3
InChIKeyKMHMDLXVZMELNT-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.45
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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyldeca-2,5,7-triyne?
The IUPAC name of 4-ethyldeca-2,5,7-triyne (CID 141031457) is 4-ethyldeca-2,5,7-triyne.
What is the SMILES notation for 4-ethyldeca-2,5,7-triyne?
The canonical SMILES for 4-ethyldeca-2,5,7-triyne is CC#CC(C#CC#CCC)CC.
What is the InChIKey of 4-ethyldeca-2,5,7-triyne?
The InChIKey is KMHMDLXVZMELNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-4-7-8-9-11-12(6-3)10-5-2/h12H,4,6H2,1-3H3.
What are the key properties of 4-ethyldeca-2,5,7-triyne?
4-ethyldeca-2,5,7-triyne has a molecular weight of 158.24 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyldeca-2,5,7-triyne is sourced from PubChem (CID 141031457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).