methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate

C57H102O6 — CID 159619579

IUPACmethyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC.CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC.CCCCCCCC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O2.C19H34O2.C19H32O2/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3;7-8,10-11H,3-6,9,12-18H2,1-2H3;4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b11-10+;8-7+,11-10+;5-4+,8-7+,11-10+
InChIKeyMNSKDQORRUSYGV-MZKCTTOQSA-N
MW883.44 g/mol
LogP17.92
Rot. Bonds42

About methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate

methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate (PubChem CID 159619579) has the molecular formula C57H102O6 and a molecular weight of 883.44 g/mol. Its IUPAC name is methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate.

Molecular Properties

Compound Namemethyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
PubChem CID159619579
Molecular FormulaC57H102O6
Molecular Weight883.44 g/mol
Exact Mass882.77
IUPAC Namemethyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC.CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC.CCCCCCCC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O2.C19H34O2.C19H32O2/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3;7-8,10-11H,3-6,9,12-18H2,1-2H3;4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b11-10+;8-7+,11-10+;5-4+,8-7+,11-10+
InChIKeyMNSKDQORRUSYGV-MZKCTTOQSA-N
XLogP17.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.44
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate with MolForge

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Related Compounds

methyl octadeca-6,9-dienoate
CID 549027
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl icosa-8,11,14-trienoate
CID 519411
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 88695330
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl dodeca-6,9-dienoate
CID 123311078
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-octadec-15-enoate
CID 12963319

Frequently Asked Questions

What is the IUPAC name of methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate?
The IUPAC name of methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate (CID 159619579) is methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate.
What is the SMILES notation for methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate?
The canonical SMILES for methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC.CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC.CCCCCCCC/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate?
The InChIKey is MNSKDQORRUSYGV-MZKCTTOQSA-N. The full InChI is InChI=1S/C19H36O2.C19H34O2.C19H32O2/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3;7-8,10-11H,3-6,9,12-18H2,1-2H3;4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b11-10+;8-7+,11-10+;5-4+,8-7+,11-10+.
What are the key properties of methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate?
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate has a molecular weight of 883.44 g/mol, XLogP of 17.92, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate is sourced from PubChem (CID 159619579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).