methyl 9-hydroxyoctadeca-12,15-dienoate

C19H34O3 — CID 86104708

IUPACmethyl 9-hydroxyoctadeca-12,15-dienoate
SMILESCCC=CCC=CCCC(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h4-5,7,9,18,20H,3,6,8,10-17H2,1-2H3
InChIKeyVTRDODAJNTXJSD-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.94
Rot. Bonds14

About methyl 9-hydroxyoctadeca-12,15-dienoate

methyl 9-hydroxyoctadeca-12,15-dienoate (PubChem CID 86104708) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl 9-hydroxyoctadeca-12,15-dienoate.

Molecular Properties

Compound Namemethyl 9-hydroxyoctadeca-12,15-dienoate
PubChem CID86104708
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl 9-hydroxyoctadeca-12,15-dienoate
SMILESCCC=CCC=CCCC(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h4-5,7,9,18,20H,3,6,8,10-17H2,1-2H3
InChIKeyVTRDODAJNTXJSD-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.94
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 (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl dodeca-6,9-dienoate
CID 123311078
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxyoctadeca-12,15-dienoate?
The IUPAC name of methyl 9-hydroxyoctadeca-12,15-dienoate (CID 86104708) is methyl 9-hydroxyoctadeca-12,15-dienoate.
What is the SMILES notation for methyl 9-hydroxyoctadeca-12,15-dienoate?
The canonical SMILES for methyl 9-hydroxyoctadeca-12,15-dienoate is CCC=CCC=CCCC(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-hydroxyoctadeca-12,15-dienoate?
The InChIKey is VTRDODAJNTXJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h4-5,7,9,18,20H,3,6,8,10-17H2,1-2H3.
What are the key properties of methyl 9-hydroxyoctadeca-12,15-dienoate?
methyl 9-hydroxyoctadeca-12,15-dienoate has a molecular weight of 310.48 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxyoctadeca-12,15-dienoate is sourced from PubChem (CID 86104708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).