methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate

C26H36O5 — CID 71519429

IUPACmethyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
SMILESCC/C=C\C[C@H](O)/C=C/C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)OC
InChIInChI=1S/C26H36O5/c1-5-6-12-17-22(27)18-13-9-7-8-10-14-19-23-24(31-26(2,3)30-23)20-15-11-16-21-25(28)29-4/h6,8,10-15,18-19,22-24,27H,5,16-17,20-21H2,1-4H3/b10-8+,12-6-,15-11-,18-13+,19-14+/t22-,23+,24-/m0/s1
InChIKeyLOAYHOXGNNCRGH-CXGIBLTQSA-N
MW428.57 g/mol
LogP4.80
Rot. Bonds11

About methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate

methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate (PubChem CID 71519429) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
PubChem CID71519429
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Namemethyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
SMILESCC/C=C\C[C@H](O)/C=C/C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)OC
InChIInChI=1S/C26H36O5/c1-5-6-12-17-22(27)18-13-9-7-8-10-14-19-23-24(31-26(2,3)30-23)20-15-11-16-21-25(28)29-4/h6,8,10-15,18-19,22-24,27H,5,16-17,20-21H2,1-4H3/b10-8+,12-6-,15-11-,18-13+,19-14+/t22-,23+,24-/m0/s1
InChIKeyLOAYHOXGNNCRGH-CXGIBLTQSA-N
XLogP4.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate with MolForge

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Related Compounds

methyl (Z)-6-[5-[(1E,3E,7E,11Z)-9-hydroxytetradeca-1,3,7,11-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 155000483
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057
methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate
CID 168990684
methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
CID 57387941
methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
CID 155000456
methyl (4Z,7Z,10R,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975957
methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975958
methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate
CID 89234678
methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate
CID 150190278
methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate
CID 126755917
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methyl (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
CID 10448018

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate (CID 71519429) is methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate is CC/C=C\C[C@H](O)/C=C/C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)OC.
What is the InChIKey of methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The InChIKey is LOAYHOXGNNCRGH-CXGIBLTQSA-N. The full InChI is InChI=1S/C26H36O5/c1-5-6-12-17-22(27)18-13-9-7-8-10-14-19-23-24(31-26(2,3)30-23)20-15-11-16-21-25(28)29-4/h6,8,10-15,18-19,22-24,27H,5,16-17,20-21H2,1-4H3/b10-8+,12-6-,15-11-,18-13+,19-14+/t22-,23+,24-/m0/s1.
What are the key properties of methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate has a molecular weight of 428.57 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate is sourced from PubChem (CID 71519429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).