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

C26H40O5 — CID 155000483

IUPACmethyl (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
SMILESCC/C=C\CC(O)/C=C/CC/C=C/C=C/C1OC(C)(C)OC1C/C=C\CCC(=O)OC
InChIInChI=1S/C26H40O5/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,5,7,9,16-17,20-21H2,1-4H3/b10-8+,12-6-,15-11-,18-13+,19-14+
InChIKeyCFTVDNXGIXIKBF-YTVSAEAQSA-N
MW432.60 g/mol
LogP5.57
Rot. Bonds14

About 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

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 (PubChem CID 155000483) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID155000483
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Namemethyl (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
SMILESCC/C=C\CC(O)/C=C/CC/C=C/C=C/C1OC(C)(C)OC1C/C=C\CCC(=O)OC
InChIInChI=1S/C26H40O5/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,5,7,9,16-17,20-21H2,1-4H3/b10-8+,12-6-,15-11-,18-13+,19-14+
InChIKeyCFTVDNXGIXIKBF-YTVSAEAQSA-N
XLogP5.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,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 (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
CID 155000456
methyl (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
CID 10448018
methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
CID 57387941
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868
methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310865
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\CC(O)/C=C/CC/C=C/C=C/C1OC(C)(C)OC1C/C=C\CCC(=O)OC.
What is the InChIKey of 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?
The InChIKey is CFTVDNXGIXIKBF-YTVSAEAQSA-N. The full InChI is InChI=1S/C26H40O5/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,5,7,9,16-17,20-21H2,1-4H3/b10-8+,12-6-,15-11-,18-13+,19-14+.
What are the key properties of 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?
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 has a molecular weight of 432.60 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155000483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).