(5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol

C23H36O3 — CID 21242356

IUPAC(5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C(O)C#CC)OC1CCCCO1
InChIInChI=1S/C23H36O3/c1-6-10-21(24)17-20(5)12-9-11-19(4)14-15-22(18(2)3)26-23-13-7-8-16-25-23/h11,17,21-24H,2,7-9,12-16H2,1,3-5H3/b19-11+,20-17+
InChIKeyKIHYQFWXNBZLFD-HPCQEULDSA-N
MW360.54 g/mol
LogP5.31
Rot. Bonds10

About (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol

(5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol (PubChem CID 21242356) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol.

Molecular Properties

Compound Name(5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol
PubChem CID21242356
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C(O)C#CC)OC1CCCCO1
InChIInChI=1S/C23H36O3/c1-6-10-21(24)17-20(5)12-9-11-19(4)14-15-22(18(2)3)26-23-13-7-8-16-25-23/h11,17,21-24H,2,7-9,12-16H2,1,3-5H3/b19-11+,20-17+
InChIKeyKIHYQFWXNBZLFD-HPCQEULDSA-N
XLogP5.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol?
The IUPAC name of (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol (CID 21242356) is (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol.
What is the SMILES notation for (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol?
The canonical SMILES for (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol is C=C(C)C(CC/C(C)=C/CC/C(C)=C/C(O)C#CC)OC1CCCCO1.
What is the InChIKey of (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol?
The InChIKey is KIHYQFWXNBZLFD-HPCQEULDSA-N. The full InChI is InChI=1S/C23H36O3/c1-6-10-21(24)17-20(5)12-9-11-19(4)14-15-22(18(2)3)26-23-13-7-8-16-25-23/h11,17,21-24H,2,7-9,12-16H2,1,3-5H3/b19-11+,20-17+.
What are the key properties of (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol?
(5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol has a molecular weight of 360.54 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol is sourced from PubChem (CID 21242356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).