methyl (13Z,16E)-docosa-13,16-dienoate

C23H42O2 — CID 53249651

IUPACmethyl (13Z,16E)-docosa-13,16-dienoate
SMILESCCCCC/C=C/C/C=C\CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11H,3-6,9,12-22H2,1-2H3/b8-7+,11-10-
InChIKeyUPIRHFZFPVEDCF-LFOHPMNASA-N
MW350.59 g/mol
LogP7.53
Rot. Bonds18

About methyl (13Z,16E)-docosa-13,16-dienoate

methyl (13Z,16E)-docosa-13,16-dienoate (PubChem CID 53249651) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is methyl (13Z,16E)-docosa-13,16-dienoate.

Molecular Properties

Compound Namemethyl (13Z,16E)-docosa-13,16-dienoate
PubChem CID53249651
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Namemethyl (13Z,16E)-docosa-13,16-dienoate
SMILESCCCCC/C=C/C/C=C\CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11H,3-6,9,12-22H2,1-2H3/b8-7+,11-10-
InChIKeyUPIRHFZFPVEDCF-LFOHPMNASA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440

Frequently Asked Questions

What is the IUPAC name of methyl (13Z,16E)-docosa-13,16-dienoate?
The IUPAC name of methyl (13Z,16E)-docosa-13,16-dienoate (CID 53249651) is methyl (13Z,16E)-docosa-13,16-dienoate.
What is the SMILES notation for methyl (13Z,16E)-docosa-13,16-dienoate?
The canonical SMILES for methyl (13Z,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C\CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (13Z,16E)-docosa-13,16-dienoate?
The InChIKey is UPIRHFZFPVEDCF-LFOHPMNASA-N. The full InChI is InChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11H,3-6,9,12-22H2,1-2H3/b8-7+,11-10-.
What are the key properties of methyl (13Z,16E)-docosa-13,16-dienoate?
methyl (13Z,16E)-docosa-13,16-dienoate has a molecular weight of 350.59 g/mol, XLogP of 7.53, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13Z,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 53249651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).