methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate

C23H32O4 — CID 57387941

IUPACmethyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
SMILESCC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)OC
InChIInChI=1S/C23H32O4/c1-3-4-11-16-21(24)18-13-9-10-14-19-22(25)17-12-7-5-6-8-15-20-23(26)27-2/h4,6-12,14,19,21-22,24-25H,3,5,15-17,20H2,1-2H3/b8-6-,10-9+,11-4-,12-7-,19-14+/t21-,22+/m0/s1
InChIKeyNDFPXFFEYXVLPA-MCRZHZCOSA-N
MW372.51 g/mol
LogP4.03
Rot. Bonds12

About methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate

methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate (PubChem CID 57387941) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate.

Molecular Properties

Compound Namemethyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
PubChem CID57387941
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Namemethyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
SMILESCC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)OC
InChIInChI=1S/C23H32O4/c1-3-4-11-16-21(24)18-13-9-10-14-19-22(25)17-12-7-5-6-8-15-20-23(26)27-2/h4,6-12,14,19,21-22,24-25H,3,5,15-17,20H2,1-2H3/b8-6-,10-9+,11-4-,12-7-,19-14+/t21-,22+/m0/s1
InChIKeyNDFPXFFEYXVLPA-MCRZHZCOSA-N
XLogP4.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate
CID 150190278
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
(16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid
CID 135338294
sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate
CID 153310863
methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
CID 155000456
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 (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310865
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868
(14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide
CID 170292286
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate?
The IUPAC name of methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate (CID 57387941) is methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate.
What is the SMILES notation for methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate?
The canonical SMILES for methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate is CC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)OC.
What is the InChIKey of methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate?
The InChIKey is NDFPXFFEYXVLPA-MCRZHZCOSA-N. The full InChI is InChI=1S/C23H32O4/c1-3-4-11-16-21(24)18-13-9-10-14-19-22(25)17-12-7-5-6-8-15-20-23(26)27-2/h4,6-12,14,19,21-22,24-25H,3,5,15-17,20H2,1-2H3/b8-6-,10-9+,11-4-,12-7-,19-14+/t21-,22+/m0/s1.
What are the key properties of methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate?
methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate has a molecular weight of 372.51 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate is sourced from PubChem (CID 57387941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).