oct-1-yne

C16H28 — CID 19597608

IUPACoct-1-yne
SMILESC#CCCCCCC.C#CCCCCCC
InChIInChI=1S/2C8H14/c2*1-3-5-7-8-6-4-2/h2*1H,4-8H2,2H3
InChIKeyOFBBMGAUIIJVMD-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.18
Rot. Bonds8

About oct-1-yne

oct-1-yne (PubChem CID 19597608) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is oct-1-yne.

Molecular Properties

Compound Nameoct-1-yne
PubChem CID19597608
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Nameoct-1-yne
SMILESC#CCCCCCC.C#CCCCCCC
InChIInChI=1S/2C8H14/c2*1-3-5-7-8-6-4-2/h2*1H,4-8H2,2H3
InChIKeyOFBBMGAUIIJVMD-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
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

CID 172706336
CID 172706336
hept-1-yne;nonadeca-6,8-diyne
CID 91221383
11-hexoxyundec-1-yne
CID 89349998
trideca-1,12-diyne
CID 13119526
heptatriaconta-1,36-diyne
CID 58527209
9-(hexoxymethoxy)non-1-yne
CID 156529681
9-(octoxymethoxy)non-1-yne
CID 156529699
dodec-2-yn-1-ol;undec-1-yne
CID 159187023
nonadec-18-yn-8-one
CID 142782006
11-chlorohexadec-1-yne
CID 171573932
cis-(1S,2R)-1-decyl-2-hept-6-ynylcyclopropane
CID 11119363
1-decyl-4-hept-6-ynylbenzene
CID 91331883

Frequently Asked Questions

What is the IUPAC name of oct-1-yne?
The IUPAC name of oct-1-yne (CID 19597608) is oct-1-yne.
What is the SMILES notation for oct-1-yne?
The canonical SMILES for oct-1-yne is C#CCCCCCC.C#CCCCCCC.
What is the InChIKey of oct-1-yne?
The InChIKey is OFBBMGAUIIJVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14/c2*1-3-5-7-8-6-4-2/h2*1H,4-8H2,2H3.
What are the key properties of oct-1-yne?
oct-1-yne has a molecular weight of 220.40 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-yne is sourced from PubChem (CID 19597608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).