(4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol

C18H24O2 — CID 10635932

IUPAC(4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol
SMILESCCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCCOC
InChIInChI=1S/C18H24O2/c1-3-15-18(19)16-13-11-9-7-5-4-6-8-10-12-14-17-20-2/h5,7,9,11,13,16,18-19H,3,12,14-15,17H2,1-2H3/b7-5+,11-9+,16-13+/t18-/m1/s1
InChIKeyZDTIILJFCSYVEX-ZRUZONQBSA-N
MW272.39 g/mol
LogP3.25
Rot. Bonds8

About (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol

(4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol (PubChem CID 10635932) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol.

Molecular Properties

Compound Name(4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol
PubChem CID10635932
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol
SMILESCCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCCOC
InChIInChI=1S/C18H24O2/c1-3-15-18(19)16-13-11-9-7-5-4-6-8-10-12-14-17-20-2/h5,7,9,11,13,16,18-19H,3,12,14-15,17H2,1-2H3/b7-5+,11-9+,16-13+/t18-/m1/s1
InChIKeyZDTIILJFCSYVEX-ZRUZONQBSA-N
XLogP3.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol?
The IUPAC name of (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol (CID 10635932) is (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol.
What is the SMILES notation for (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol?
The canonical SMILES for (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol is CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCCOC.
What is the InChIKey of (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol?
The InChIKey is ZDTIILJFCSYVEX-ZRUZONQBSA-N. The full InChI is InChI=1S/C18H24O2/c1-3-15-18(19)16-13-11-9-7-5-4-6-8-10-12-14-17-20-2/h5,7,9,11,13,16,18-19H,3,12,14-15,17H2,1-2H3/b7-5+,11-9+,16-13+/t18-/m1/s1.
What are the key properties of (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol?
(4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol has a molecular weight of 272.39 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E,7E,9E)-17-methoxyheptadeca-5,7,9-trien-11,13-diyn-4-ol is sourced from PubChem (CID 10635932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).