(5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol

C22H30O3 — CID 25269984

IUPAC(5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol
SMILESCCCC(O)/C=C/C=C/C=C/C#CC#CCCCOC1CCCCO1
InChIInChI=1S/C22H30O3/c1-2-16-21(23)17-12-10-8-6-4-3-5-7-9-11-14-19-24-22-18-13-15-20-25-22/h4,6,8,10,12,17,21-23H,2,11,13-16,18-20H2,1H3/b6-4+,10-8+,17-12+
InChIKeyXDWUUDZZXOJKNB-UOQAZIJVSA-N
MW342.48 g/mol
LogP4.15
Rot. Bonds9

About (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol

(5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol (PubChem CID 25269984) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol.

Molecular Properties

Compound Name(5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol
PubChem CID25269984
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol
SMILESCCCC(O)/C=C/C=C/C=C/C#CC#CCCCOC1CCCCO1
InChIInChI=1S/C22H30O3/c1-2-16-21(23)17-12-10-8-6-4-3-5-7-9-11-14-19-24-22-18-13-15-20-25-22/h4,6,8,10,12,17,21-23H,2,11,13-16,18-20H2,1H3/b6-4+,10-8+,17-12+
InChIKeyXDWUUDZZXOJKNB-UOQAZIJVSA-N
XLogP4.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol?
The IUPAC name of (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol (CID 25269984) is (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol.
What is the SMILES notation for (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol?
The canonical SMILES for (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol is CCCC(O)/C=C/C=C/C=C/C#CC#CCCCOC1CCCCO1.
What is the InChIKey of (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol?
The InChIKey is XDWUUDZZXOJKNB-UOQAZIJVSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-16-21(23)17-12-10-8-6-4-3-5-7-9-11-14-19-24-22-18-13-15-20-25-22/h4,6,8,10,12,17,21-23H,2,11,13-16,18-20H2,1H3/b6-4+,10-8+,17-12+.
What are the key properties of (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol?
(5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol has a molecular weight of 342.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol is sourced from PubChem (CID 25269984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).