sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate

C41H73NaO6 — CID 159437988

IUPACsodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate
SMILESCOC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O.C[C@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-].[Na+]
InChIInChI=1S/C21H38O3.C20H36O3.Na/c1-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)24-2;1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23;/h10-13,20,22H,3-9,14-19H2,1-2H3;9-12,19,21H,2-8,13-18H2,1H3,(H,22,23);/q;;+1/p-1/b12-10-,13-11-;11-9-,12-10-;/t20-;19-;/m00./s1
InChIKeyLRUXOFSWFSQJFK-LUQQCICTSA-M
MW685.02 g/mol
LogP7.03
Rot. Bonds32

About sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate

sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate (PubChem CID 159437988) has the molecular formula C41H73NaO6 and a molecular weight of 685.02 g/mol. Its IUPAC name is sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate.

Molecular Properties

Compound Namesodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate
PubChem CID159437988
Molecular FormulaC41H73NaO6
Molecular Weight685.02 g/mol
Exact Mass684.53
IUPAC Namesodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate
SMILESCOC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O.C[C@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-].[Na+]
InChIInChI=1S/C21H38O3.C20H36O3.Na/c1-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)24-2;1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23;/h10-13,20,22H,3-9,14-19H2,1-2H3;9-12,19,21H,2-8,13-18H2,1H3,(H,22,23);/q;;+1/p-1/b12-10-,13-11-;11-9-,12-10-;/t20-;19-;/m00./s1
InChIKeyLRUXOFSWFSQJFK-LUQQCICTSA-M
XLogP7.03
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.02
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 13111883
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CID 530430
methyl 14-hydroxypentadecanoate
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dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
methyl 14-methylpentadec-10-enoate
CID 118599301
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl (E)-14-methylhexadec-9-enoate
CID 91695396
methyl dodec-5-enoate
CID 86010951
methyl (Z)-17-methyloctadec-4-enoate
CID 10686436
methyl 12-methyltridec-9-enoate
CID 140574334
barium(2+);bis(18-methoxy-18-oxooctadecanoate)
CID 176892597

Frequently Asked Questions

What is the IUPAC name of sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate?
The IUPAC name of sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate (CID 159437988) is sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate.
What is the SMILES notation for sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate?
The canonical SMILES for sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate is COC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O.C[C@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate?
The InChIKey is LRUXOFSWFSQJFK-LUQQCICTSA-M. The full InChI is InChI=1S/C21H38O3.C20H36O3.Na/c1-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)24-2;1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23;/h10-13,20,22H,3-9,14-19H2,1-2H3;9-12,19,21H,2-8,13-18H2,1H3,(H,22,23);/q;;+1/p-1/b12-10-,13-11-;11-9-,12-10-;/t20-;19-;/m00./s1.
What are the key properties of sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate?
sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate has a molecular weight of 685.02 g/mol, XLogP of 7.03, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate;methyl (5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoate is sourced from PubChem (CID 159437988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).