[(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate

C20H32O5 — CID 11314163

IUPAC[(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
SMILESC=CCC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@H](OCOC)[C@H](C=C)OC
InChIInChI=1S/C20H32O5/c1-7-9-10-11-12-19(21)24-14-16(3)13-17(4)20(25-15-22-5)18(8-2)23-6/h7-8,11-13,17-18,20H,1-2,9-10,14-15H2,3-6H3/b12-11+,16-13-/t17-,18+,20+/m1/s1
InChIKeyJHQAAVXENGWZNL-JTAGDPKKSA-N
MW352.47 g/mol
LogP3.82
Rot. Bonds14

About [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate

[(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate (PubChem CID 11314163) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate.

Molecular Properties

Compound Name[(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
PubChem CID11314163
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
SMILESC=CCC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@H](OCOC)[C@H](C=C)OC
InChIInChI=1S/C20H32O5/c1-7-9-10-11-12-19(21)24-14-16(3)13-17(4)20(25-15-22-5)18(8-2)23-6/h7-8,11-13,17-18,20H,1-2,9-10,14-15H2,3-6H3/b12-11+,16-13-/t17-,18+,20+/m1/s1
InChIKeyJHQAAVXENGWZNL-JTAGDPKKSA-N
XLogP3.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate?
The IUPAC name of [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate (CID 11314163) is [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate.
What is the SMILES notation for [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate?
The canonical SMILES for [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate is C=CCC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@H](OCOC)[C@H](C=C)OC.
What is the InChIKey of [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate?
The InChIKey is JHQAAVXENGWZNL-JTAGDPKKSA-N. The full InChI is InChI=1S/C20H32O5/c1-7-9-10-11-12-19(21)24-14-16(3)13-17(4)20(25-15-22-5)18(8-2)23-6/h7-8,11-13,17-18,20H,1-2,9-10,14-15H2,3-6H3/b12-11+,16-13-/t17-,18+,20+/m1/s1.
What are the key properties of [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate?
[(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate has a molecular weight of 352.47 g/mol, XLogP of 3.82, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate is sourced from PubChem (CID 11314163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).