methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate

C21H36O3 — CID 59098327

IUPACmethyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate
SMILESCCCC[C@@H](O)/C=C\CCCCCCCC#CCCCC(=O)OC
InChIInChI=1S/C21H36O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b18-15-/t20-/m1/s1
InChIKeyJCMLAEVYARENTB-XLEPWJDSSA-N
MW336.52 g/mol
LogP5.17
Rot. Bonds14

About methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate

methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate (PubChem CID 59098327) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate.

Molecular Properties

Compound Namemethyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate
PubChem CID59098327
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate
SMILESCCCC[C@@H](O)/C=C\CCCCCCCC#CCCCC(=O)OC
InChIInChI=1S/C21H36O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b18-15-/t20-/m1/s1
InChIKeyJCMLAEVYARENTB-XLEPWJDSSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl octadec-10-en-5-ynoate
CID 71365129
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 90780469
methyl octadec-9-ynoate
CID 534587
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (Z)-pentacos-8-en-4-ynoate
CID 10715458
methyl (Z)-octadec-9-enoate
CID 5364509

Frequently Asked Questions

What is the IUPAC name of methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate?
The IUPAC name of methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate (CID 59098327) is methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate.
What is the SMILES notation for methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate?
The canonical SMILES for methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate is CCCC[C@@H](O)/C=C\CCCCCCCC#CCCCC(=O)OC.
What is the InChIKey of methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate?
The InChIKey is JCMLAEVYARENTB-XLEPWJDSSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b18-15-/t20-/m1/s1.
What are the key properties of methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate?
methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate has a molecular weight of 336.52 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate is sourced from PubChem (CID 59098327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).