nonacos-4-yne

C29H56 — CID 22223961

IUPACnonacos-4-yne
SMILESCCCC#CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-7,9,11-29H2,1-2H3
InChIKeyNAMPGSXPVUBFPC-UHFFFAOYSA-N
MW404.77 g/mol
LogP10.78
Rot. Bonds23

About nonacos-4-yne

nonacos-4-yne (PubChem CID 22223961) has the molecular formula C29H56 and a molecular weight of 404.77 g/mol. Its IUPAC name is nonacos-4-yne.

Molecular Properties

Compound Namenonacos-4-yne
PubChem CID22223961
Molecular FormulaC29H56
Molecular Weight404.77 g/mol
Exact Mass404.44
IUPAC Namenonacos-4-yne
SMILESCCCC#CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-7,9,11-29H2,1-2H3
InChIKeyNAMPGSXPVUBFPC-UHFFFAOYSA-N
XLogP10.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.77
LogP ≤ 510.78
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

pentacos-4-yne
CID 22223888
henicos-8-yne
CID 22224321
heptadeca-4,7,10-triyne
CID 171715223
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
tetradeca-4,9-diyne
CID 173328648
undec-7-yn-1-ol
CID 10909966
icosa-5,8,11-triyne
CID 139696043

Frequently Asked Questions

What is the IUPAC name of nonacos-4-yne?
The IUPAC name of nonacos-4-yne (CID 22223961) is nonacos-4-yne.
What is the SMILES notation for nonacos-4-yne?
The canonical SMILES for nonacos-4-yne is CCCC#CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of nonacos-4-yne?
The InChIKey is NAMPGSXPVUBFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-7,9,11-29H2,1-2H3.
What are the key properties of nonacos-4-yne?
nonacos-4-yne has a molecular weight of 404.77 g/mol, XLogP of 10.78, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nonacos-4-yne is sourced from PubChem (CID 22223961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).