(2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol

C20H36O3 — CID 11045580

IUPAC(2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol
SMILESCCCCCCCCC(O)/C=C/C=C/C=C\C(OCC)OCC
InChIInChI=1S/C20H36O3/c1-4-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22-5-2)23-6-3/h11-12,14-15,17-21H,4-10,13,16H2,1-3H3/b12-11+,17-14+,18-15-
InChIKeyLCRAIHYAHPHJFN-CBXVDIBPSA-N
MW324.51 g/mol
LogP5.17
Rot. Bonds15

About (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol

(2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol (PubChem CID 11045580) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol.

Molecular Properties

Compound Name(2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol
PubChem CID11045580
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol
SMILESCCCCCCCCC(O)/C=C/C=C/C=C\C(OCC)OCC
InChIInChI=1S/C20H36O3/c1-4-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22-5-2)23-6-3/h11-12,14-15,17-21H,4-10,13,16H2,1-3H3/b12-11+,17-14+,18-15-
InChIKeyLCRAIHYAHPHJFN-CBXVDIBPSA-N
XLogP5.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol?
The IUPAC name of (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol (CID 11045580) is (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol.
What is the SMILES notation for (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol?
The canonical SMILES for (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol is CCCCCCCCC(O)/C=C/C=C/C=C\C(OCC)OCC.
What is the InChIKey of (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol?
The InChIKey is LCRAIHYAHPHJFN-CBXVDIBPSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22-5-2)23-6-3/h11-12,14-15,17-21H,4-10,13,16H2,1-3H3/b12-11+,17-14+,18-15-.
What are the key properties of (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol?
(2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol has a molecular weight of 324.51 g/mol, XLogP of 5.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-1,1-diethoxyhexadeca-2,4,6-trien-8-ol is sourced from PubChem (CID 11045580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).