(3E)-docosa-3,15-dien-1-yne

C22H38 — CID 23427362

IUPAC(3E)-docosa-3,15-dien-1-yne
SMILESC#C/C=C/CCCCCCCCCCC=CCCCCCC
InChIInChI=1S/C22H38/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1,5,7,14,16H,4,6,8-13,15,17-22H2,2H3/b7-5+,16-14?
InChIKeyJJKRBORDDAKFCT-GVAMZAKXSA-N
MW302.55 g/mol
LogP7.60
Rot. Bonds16

About (3E)-docosa-3,15-dien-1-yne

(3E)-docosa-3,15-dien-1-yne (PubChem CID 23427362) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is (3E)-docosa-3,15-dien-1-yne.

Molecular Properties

Compound Name(3E)-docosa-3,15-dien-1-yne
PubChem CID23427362
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name(3E)-docosa-3,15-dien-1-yne
SMILESC#C/C=C/CCCCCCCCCCC=CCCCCCC
InChIInChI=1S/C22H38/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1,5,7,14,16H,4,6,8-13,15,17-22H2,2H3/b7-5+,16-14?
InChIKeyJJKRBORDDAKFCT-GVAMZAKXSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-docosa-3,15-dien-1-yne?
The IUPAC name of (3E)-docosa-3,15-dien-1-yne (CID 23427362) is (3E)-docosa-3,15-dien-1-yne.
What is the SMILES notation for (3E)-docosa-3,15-dien-1-yne?
The canonical SMILES for (3E)-docosa-3,15-dien-1-yne is C#C/C=C/CCCCCCCCCCC=CCCCCCC.
What is the InChIKey of (3E)-docosa-3,15-dien-1-yne?
The InChIKey is JJKRBORDDAKFCT-GVAMZAKXSA-N. The full InChI is InChI=1S/C22H38/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1,5,7,14,16H,4,6,8-13,15,17-22H2,2H3/b7-5+,16-14?.
What are the key properties of (3E)-docosa-3,15-dien-1-yne?
(3E)-docosa-3,15-dien-1-yne has a molecular weight of 302.55 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-docosa-3,15-dien-1-yne is sourced from PubChem (CID 23427362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).