7-ethylpentadeca-1,8-diyne

C17H28 — CID 91350029

IUPAC7-ethylpentadeca-1,8-diyne
SMILESC#CCCCCC(C#CCCCCCC)CC
InChIInChI=1S/C17H28/c1-4-7-9-11-12-14-16-17(6-3)15-13-10-8-5-2/h2,17H,4,6-13,15H2,1,3H3
InChIKeyCQXQZPXVZGPVGY-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.18
Rot. Bonds9

About 7-ethylpentadeca-1,8-diyne

7-ethylpentadeca-1,8-diyne (PubChem CID 91350029) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 7-ethylpentadeca-1,8-diyne.

Molecular Properties

Compound Name7-ethylpentadeca-1,8-diyne
PubChem CID91350029
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name7-ethylpentadeca-1,8-diyne
SMILESC#CCCCCC(C#CCCCCCC)CC
InChIInChI=1S/C17H28/c1-4-7-9-11-12-14-16-17(6-3)15-13-10-8-5-2/h2,17H,4,6-13,15H2,1,3H3
InChIKeyCQXQZPXVZGPVGY-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.18
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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Related Compounds

5-ethylundeca-1,6-diyne
CID 173151584
oct-1-yne
CID 19597608
heptacos-10-yn-9-ol
CID 11058298
tetracos-13-yn-12-ol
CID 169488986
hept-1-yne;nonadeca-6,8-diyne
CID 91221383
CID 172706336
CID 172706336
11-chlorohexadec-1-yne
CID 171573932
6-methyldodec-1-yne
CID 123369200
dodec-2-yn-1-ol;undec-1-yne
CID 159187023
(2R)-dec-3-yn-2-ol
CID 129384454
2-ethylhept-6-ynenitrile
CID 25268245
(2S)-heptadec-3-yn-2-ol
CID 58473313

Frequently Asked Questions

What is the IUPAC name of 7-ethylpentadeca-1,8-diyne?
The IUPAC name of 7-ethylpentadeca-1,8-diyne (CID 91350029) is 7-ethylpentadeca-1,8-diyne.
What is the SMILES notation for 7-ethylpentadeca-1,8-diyne?
The canonical SMILES for 7-ethylpentadeca-1,8-diyne is C#CCCCCC(C#CCCCCCC)CC.
What is the InChIKey of 7-ethylpentadeca-1,8-diyne?
The InChIKey is CQXQZPXVZGPVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-4-7-9-11-12-14-16-17(6-3)15-13-10-8-5-2/h2,17H,4,6-13,15H2,1,3H3.
What are the key properties of 7-ethylpentadeca-1,8-diyne?
7-ethylpentadeca-1,8-diyne has a molecular weight of 232.41 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylpentadeca-1,8-diyne is sourced from PubChem (CID 91350029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).