(E)-docos-3-en-1,8,21-triyne

C22H32 — CID 101063466

IUPAC(E)-docos-3-en-1,8,21-triyne
SMILESC#C/C=C/CCCC#CCCCCCCCCCCCC#C
InChIInChI=1S/C22H32/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-22H2/b7-5+
InChIKeyYBFDEMZEWRINKR-FNORWQNLSA-N
MW296.50 g/mol
LogP6.27
Rot. Bonds13

About (E)-docos-3-en-1,8,21-triyne

(E)-docos-3-en-1,8,21-triyne (PubChem CID 101063466) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is (E)-docos-3-en-1,8,21-triyne.

Molecular Properties

Compound Name(E)-docos-3-en-1,8,21-triyne
PubChem CID101063466
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name(E)-docos-3-en-1,8,21-triyne
SMILESC#C/C=C/CCCC#CCCCCCCCCCCCC#C
InChIInChI=1S/C22H32/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-22H2/b7-5+
InChIKeyYBFDEMZEWRINKR-FNORWQNLSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.27
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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Frequently Asked Questions

What is the IUPAC name of (E)-docos-3-en-1,8,21-triyne?
The IUPAC name of (E)-docos-3-en-1,8,21-triyne (CID 101063466) is (E)-docos-3-en-1,8,21-triyne.
What is the SMILES notation for (E)-docos-3-en-1,8,21-triyne?
The canonical SMILES for (E)-docos-3-en-1,8,21-triyne is C#C/C=C/CCCC#CCCCCCCCCCCCC#C.
What is the InChIKey of (E)-docos-3-en-1,8,21-triyne?
The InChIKey is YBFDEMZEWRINKR-FNORWQNLSA-N. The full InChI is InChI=1S/C22H32/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-22H2/b7-5+.
What are the key properties of (E)-docos-3-en-1,8,21-triyne?
(E)-docos-3-en-1,8,21-triyne has a molecular weight of 296.50 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-docos-3-en-1,8,21-triyne is sourced from PubChem (CID 101063466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).