[(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate

C20H34O5 — CID 58811408

IUPAC[(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate
SMILESC=CCC/C=C/C(=O)OC/C(C)=C\C(C)[C@H](OCOC)[C@@H](CC)OC
InChIInChI=1S/C20H34O5/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/h7,11-13,17-18,20H,1,8-10,14-15H2,2-6H3/b12-11+,16-13-/t17?,18-,20+/m1/s1
InChIKeyHMOHYMWUWLDNAG-QOKJNXLWSA-N
MW354.49 g/mol
LogP4.05
Rot. Bonds14

About [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate

[(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate (PubChem CID 58811408) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate.

Molecular Properties

Compound Name[(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate
PubChem CID58811408
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate
SMILESC=CCC/C=C/C(=O)OC/C(C)=C\C(C)[C@H](OCOC)[C@@H](CC)OC
InChIInChI=1S/C20H34O5/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/h7,11-13,17-18,20H,1,8-10,14-15H2,2-6H3/b12-11+,16-13-/t17?,18-,20+/m1/s1
InChIKeyHMOHYMWUWLDNAG-QOKJNXLWSA-N
XLogP4.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.05
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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Related Compounds

ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
CID 11313440
methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate
CID 13215304
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
methyl (2Z,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
CID 25259707
[(4R,5E,8R,9R,10R)-8,9,10-tris(methoxymethoxy)undeca-1,5-dien-4-yl] prop-2-enoate
CID 53362387
(2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one
CID 53362388
Ethyl 3-methyl-6-(1,1-ethylenedioxyethyl)-2,4,9-decatrienoate
CID 129804585
ethyl (E,5R,6R,7R)-5,6,7-tris(methoxymethoxy)oct-2-enoate
CID 134834951
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134842946
[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
CID 134971668
ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate
CID 135014772
[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135024642

Frequently Asked Questions

What is the IUPAC name of [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate?
The IUPAC name of [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate (CID 58811408) is [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate.
What is the SMILES notation for [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate?
The canonical SMILES for [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate is C=CCC/C=C/C(=O)OC/C(C)=C\C(C)[C@H](OCOC)[C@@H](CC)OC.
What is the InChIKey of [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate?
The InChIKey is HMOHYMWUWLDNAG-QOKJNXLWSA-N. The full InChI is InChI=1S/C20H34O5/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/h7,11-13,17-18,20H,1,8-10,14-15H2,2-6H3/b12-11+,16-13-/t17?,18-,20+/m1/s1.
What are the key properties of [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate?
[(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate has a molecular weight of 354.49 g/mol, XLogP of 4.05, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate is sourced from PubChem (CID 58811408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).