(Z)-henicos-3-en-1,8,20-triyne

C21H30 — CID 10850502

IUPAC(Z)-henicos-3-en-1,8,20-triyne
SMILESC#C/C=C\CCCC#CCCCCCCCCCCC#C
InChIInChI=1S/C21H30/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-21H2/b7-5-
InChIKeyODOHBJISRZXRAM-ALCCZGGFSA-N
MW282.47 g/mol
LogP5.88
Rot. Bonds12

About (Z)-henicos-3-en-1,8,20-triyne

(Z)-henicos-3-en-1,8,20-triyne (PubChem CID 10850502) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is (Z)-henicos-3-en-1,8,20-triyne.

Molecular Properties

Compound Name(Z)-henicos-3-en-1,8,20-triyne
PubChem CID10850502
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name(Z)-henicos-3-en-1,8,20-triyne
SMILESC#C/C=C\CCCC#CCCCCCCCCCCC#C
InChIInChI=1S/C21H30/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-21H2/b7-5-
InChIKeyODOHBJISRZXRAM-ALCCZGGFSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.88
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 (Z)-henicos-3-en-1,8,20-triyne?
The IUPAC name of (Z)-henicos-3-en-1,8,20-triyne (CID 10850502) is (Z)-henicos-3-en-1,8,20-triyne.
What is the SMILES notation for (Z)-henicos-3-en-1,8,20-triyne?
The canonical SMILES for (Z)-henicos-3-en-1,8,20-triyne is C#C/C=C\CCCC#CCCCCCCCCCCC#C.
What is the InChIKey of (Z)-henicos-3-en-1,8,20-triyne?
The InChIKey is ODOHBJISRZXRAM-ALCCZGGFSA-N. The full InChI is InChI=1S/C21H30/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-21H2/b7-5-.
What are the key properties of (Z)-henicos-3-en-1,8,20-triyne?
(Z)-henicos-3-en-1,8,20-triyne has a molecular weight of 282.47 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-henicos-3-en-1,8,20-triyne is sourced from PubChem (CID 10850502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).