methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate

C21H38O3 — CID 59063224

IUPACmethyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
SMILESCCCC[C@@H](O)/C=C\CCCCCCC/C=C\CCCC(=O)OC
InChIInChI=1S/C21H38O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h10,12,15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b12-10-,18-15-/t20-/m1/s1
InChIKeyYWNNKZHRRXADOV-VVNIJBKRSA-N
MW338.53 g/mol
LogP5.72
Rot. Bonds16

About methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate

methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate (PubChem CID 59063224) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate.

Molecular Properties

Compound Namemethyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
PubChem CID59063224
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namemethyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
SMILESCCCC[C@@H](O)/C=C\CCCCCCC/C=C\CCCC(=O)OC
InChIInChI=1S/C21H38O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h10,12,15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b12-10-,18-15-/t20-/m1/s1
InChIKeyYWNNKZHRRXADOV-VVNIJBKRSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate
CID 59098327
methyl dodec-5-enoate
CID 86010951
(17R)-17-hydroxyhenicosa-6,15-dien-2-one
CID 90814497
methyl (Z)-undec-5-enoate
CID 11469683
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate?
The IUPAC name of methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate (CID 59063224) is methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate.
What is the SMILES notation for methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate?
The canonical SMILES for methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate is CCCC[C@@H](O)/C=C\CCCCCCC/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate?
The InChIKey is YWNNKZHRRXADOV-VVNIJBKRSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h10,12,15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b12-10-,18-15-/t20-/m1/s1.
What are the key properties of methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate?
methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate has a molecular weight of 338.53 g/mol, XLogP of 5.72, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate is sourced from PubChem (CID 59063224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).