8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne

C33H48 — CID 140972193

IUPAC8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne
SMILESCC#CC(C#CCCCC)(C#CCCCCC)C(C#CCCCC)(C#CCCCCC)CC
InChIInChI=1S/C33H48/c1-7-13-17-21-25-29-32(12-6,28-23-19-15-9-3)33(27-11-5,30-24-20-16-10-4)31-26-22-18-14-8-2/h7-10,12-22H2,1-6H3
InChIKeyNRMGUVXLWLZNSY-UHFFFAOYSA-N
MW444.75 g/mol
LogP8.95
Rot. Bonds12

About 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne

8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne (PubChem CID 140972193) has the molecular formula C33H48 and a molecular weight of 444.75 g/mol. Its IUPAC name is 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne.

Molecular Properties

Compound Name8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne
PubChem CID140972193
Molecular FormulaC33H48
Molecular Weight444.75 g/mol
Exact Mass444.38
IUPAC Name8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne
SMILESCC#CC(C#CCCCC)(C#CCCCCC)C(C#CCCCC)(C#CCCCCC)CC
InChIInChI=1S/C33H48/c1-7-13-17-21-25-29-32(12-6,28-23-19-15-9-3)33(27-11-5,30-24-20-16-10-4)31-26-22-18-14-8-2/h7-10,12-22H2,1-6H3
InChIKeyNRMGUVXLWLZNSY-UHFFFAOYSA-N
XLogP8.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 58.95
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'}

Analyze 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trideca-2,8-diyne
CID 90921383
1,1,1-trifluoroundec-2-yne
CID 87327647
cobalt;hept-2-yne
CID 174831630
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
henicos-8-yne
CID 22224321
2,2,3,3-tetramethyldodec-4-yne
CID 123959581
3-methylnon-4-yn-3-ol
CID 71352867
13-ethylheptacos-14-yn-13-amine
CID 88619588
2-chloro-2-methyloct-3-yne
CID 10855756
icosa-5,8,11-triyne
CID 139696043
3-methoxy-3-methylnon-4-yne
CID 101213955
1-amino-2,3-dimethylnon-4-yne-2,3-diol
CID 141319209

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne?
The IUPAC name of 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne (CID 140972193) is 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne.
What is the SMILES notation for 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne?
The canonical SMILES for 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne is CC#CC(C#CCCCC)(C#CCCCCC)C(C#CCCCC)(C#CCCCCC)CC.
What is the InChIKey of 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne?
The InChIKey is NRMGUVXLWLZNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48/c1-7-13-17-21-25-29-32(12-6,28-23-19-15-9-3)33(27-11-5,30-24-20-16-10-4)31-26-22-18-14-8-2/h7-10,12-22H2,1-6H3.
What are the key properties of 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne?
8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne has a molecular weight of 444.75 g/mol, XLogP of 8.95, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-8,9-bis(hex-1-ynyl)-9-prop-1-ynylhexadeca-6,10-diyne is sourced from PubChem (CID 140972193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).