4-ethynyl-7-propyltrideca-5,8-diyne

C18H26 — CID 141002022

IUPAC4-ethynyl-7-propyltrideca-5,8-diyne
SMILESC#CC(C#CC(C#CCCCC)CCC)CCC
InChIInChI=1S/C18H26/c1-5-9-10-11-14-18(13-7-3)16-15-17(8-4)12-6-2/h4,17-18H,5-7,9-10,12-13H2,1-3H3
InChIKeyAVSDYYCFRSXUTK-UHFFFAOYSA-N
MW242.41 g/mol
LogP4.65
Rot. Bonds6

About 4-ethynyl-7-propyltrideca-5,8-diyne

4-ethynyl-7-propyltrideca-5,8-diyne (PubChem CID 141002022) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 4-ethynyl-7-propyltrideca-5,8-diyne.

Molecular Properties

Compound Name4-ethynyl-7-propyltrideca-5,8-diyne
PubChem CID141002022
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name4-ethynyl-7-propyltrideca-5,8-diyne
SMILESC#CC(C#CC(C#CCCCC)CCC)CCC
InChIInChI=1S/C18H26/c1-5-9-10-11-14-18(13-7-3)16-15-17(8-4)12-6-2/h4,17-18H,5-7,9-10,12-13H2,1-3H3
InChIKeyAVSDYYCFRSXUTK-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 54.65
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

1-Hexyne, 5-methyl-
CID 137490
2,9-Dimethyl-5-decyne
CID 140552
3-Methyl-1-hexyne
CID 142422
6-Methylhept-1-yne
CID 529268
6-Methyl-2-heptyne
CID 142809
3-Octyne, 7-methyl-
CID 142132
2,2,7-Trimethyl-3-octyne
CID 41442
2-Heptyne, 4-methyl
CID 6431038
8-Methylnon-4-yne
CID 18676634
2,11-Dimethyldodeca-5,7-diyne
CID 12141471
3-Octyne, 5-methyl-
CID 548907
2-Methylnon-4-yne
CID 13707967

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-7-propyltrideca-5,8-diyne?
The IUPAC name of 4-ethynyl-7-propyltrideca-5,8-diyne (CID 141002022) is 4-ethynyl-7-propyltrideca-5,8-diyne.
What is the SMILES notation for 4-ethynyl-7-propyltrideca-5,8-diyne?
The canonical SMILES for 4-ethynyl-7-propyltrideca-5,8-diyne is C#CC(C#CC(C#CCCCC)CCC)CCC.
What is the InChIKey of 4-ethynyl-7-propyltrideca-5,8-diyne?
The InChIKey is AVSDYYCFRSXUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-5-9-10-11-14-18(13-7-3)16-15-17(8-4)12-6-2/h4,17-18H,5-7,9-10,12-13H2,1-3H3.
What are the key properties of 4-ethynyl-7-propyltrideca-5,8-diyne?
4-ethynyl-7-propyltrideca-5,8-diyne has a molecular weight of 242.41 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-7-propyltrideca-5,8-diyne is sourced from PubChem (CID 141002022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).