methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate

C21H33ClO3 — CID 134900210

IUPACmethyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)[C@H](Cl)CCCC(=O)OC
InChIInChI=1S/C21H33ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)19(22)16-15-18-21(24)25-2/h7-8,10-14,17,19-20,23H,3-6,9,15-16,18H2,1-2H3/b8-7-,11-10-,13-12+,17-14+/t19-,20+/m1/s1
InChIKeyLVPIMDHZEVAOTL-STBGARPZSA-N
MW368.95 g/mol
LogP5.49
Rot. Bonds14

About methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate

methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate (PubChem CID 134900210) has the molecular formula C21H33ClO3 and a molecular weight of 368.95 g/mol. Its IUPAC name is methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate
PubChem CID134900210
Molecular FormulaC21H33ClO3
Molecular Weight368.95 g/mol
Exact Mass368.21
IUPAC Namemethyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)[C@H](Cl)CCCC(=O)OC
InChIInChI=1S/C21H33ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)19(22)16-15-18-21(24)25-2/h7-8,10-14,17,19-20,23H,3-6,9,15-16,18H2,1-2H3/b8-7-,11-10-,13-12+,17-14+/t19-,20+/m1/s1
InChIKeyLVPIMDHZEVAOTL-STBGARPZSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate with MolForge

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Related Compounds

methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate
CID 10671952
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate
CID 14732189
methyl icosa-8,11,14-trienoate
CID 519411
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl octadeca-6,9-dienoate
CID 549027

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate?
The IUPAC name of methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate (CID 134900210) is methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate.
What is the SMILES notation for methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate?
The canonical SMILES for methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate is CCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)[C@H](Cl)CCCC(=O)OC.
What is the InChIKey of methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate?
The InChIKey is LVPIMDHZEVAOTL-STBGARPZSA-N. The full InChI is InChI=1S/C21H33ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)19(22)16-15-18-21(24)25-2/h7-8,10-14,17,19-20,23H,3-6,9,15-16,18H2,1-2H3/b8-7-,11-10-,13-12+,17-14+/t19-,20+/m1/s1.
What are the key properties of methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate?
methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate has a molecular weight of 368.95 g/mol, XLogP of 5.49, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate is sourced from PubChem (CID 134900210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).