(4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol

C17H30O3 — CID 118517716

IUPAC(4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol
SMILESC=CC[C@H](O)/C(C)=C/[C@H](CC)[C@@H](OCOC)/C(C)=C/C
InChIInChI=1S/C17H30O3/c1-7-10-16(18)14(5)11-15(9-3)17(13(4)8-2)20-12-19-6/h7-8,11,15-18H,1,9-10,12H2,2-6H3/b13-8+,14-11+/t15-,16-,17-/m0/s1
InChIKeyWZHUXSMFEMCUEB-XBZSCPNFSA-N
MW282.42 g/mol
LogP3.85
Rot. Bonds10

About (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol

(4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol (PubChem CID 118517716) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol.

Molecular Properties

Compound Name(4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol
PubChem CID118517716
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol
SMILESC=CC[C@H](O)/C(C)=C/[C@H](CC)[C@@H](OCOC)/C(C)=C/C
InChIInChI=1S/C17H30O3/c1-7-10-16(18)14(5)11-15(9-3)17(13(4)8-2)20-12-19-6/h7-8,11,15-18H,1,9-10,12H2,2-6H3/b13-8+,14-11+/t15-,16-,17-/m0/s1
InChIKeyWZHUXSMFEMCUEB-XBZSCPNFSA-N
XLogP3.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol?
The IUPAC name of (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol (CID 118517716) is (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol.
What is the SMILES notation for (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol?
The canonical SMILES for (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol is C=CC[C@H](O)/C(C)=C/[C@H](CC)[C@@H](OCOC)/C(C)=C/C.
What is the InChIKey of (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol?
The InChIKey is WZHUXSMFEMCUEB-XBZSCPNFSA-N. The full InChI is InChI=1S/C17H30O3/c1-7-10-16(18)14(5)11-15(9-3)17(13(4)8-2)20-12-19-6/h7-8,11,15-18H,1,9-10,12H2,2-6H3/b13-8+,14-11+/t15-,16-,17-/m0/s1.
What are the key properties of (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol?
(4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol has a molecular weight of 282.42 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E,7S,8R,9E)-7-ethyl-8-(methoxymethoxy)-5,9-dimethylundeca-1,5,9-trien-4-ol is sourced from PubChem (CID 118517716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).