methyl 8-hydroxyoctadeca-2,4-dienoate

C19H34O3 — CID 90770344

IUPACmethyl 8-hydroxyoctadeca-2,4-dienoate
SMILESCCCCCCCCCCC(O)CCC=CC=CC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h10-11,14,17-18,20H,3-9,12-13,15-16H2,1-2H3
InChIKeyBSUBMWNBCAMYNT-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.94
Rot. Bonds14

About methyl 8-hydroxyoctadeca-2,4-dienoate

methyl 8-hydroxyoctadeca-2,4-dienoate (PubChem CID 90770344) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl 8-hydroxyoctadeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl 8-hydroxyoctadeca-2,4-dienoate
PubChem CID90770344
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl 8-hydroxyoctadeca-2,4-dienoate
SMILESCCCCCCCCCCC(O)CCC=CC=CC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h10-11,14,17-18,20H,3-9,12-13,15-16H2,1-2H3
InChIKeyBSUBMWNBCAMYNT-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 14,15-dihydroxyicosa-2,4,6-trienoate
CID 54363707
methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate
CID 175821794
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
methyl (E)-5-hydroxydec-2-enoate
CID 134979817
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
methyl deca-2,4,6-trienoate
CID 57131946

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxyoctadeca-2,4-dienoate?
The IUPAC name of methyl 8-hydroxyoctadeca-2,4-dienoate (CID 90770344) is methyl 8-hydroxyoctadeca-2,4-dienoate.
What is the SMILES notation for methyl 8-hydroxyoctadeca-2,4-dienoate?
The canonical SMILES for methyl 8-hydroxyoctadeca-2,4-dienoate is CCCCCCCCCCC(O)CCC=CC=CC(=O)OC.
What is the InChIKey of methyl 8-hydroxyoctadeca-2,4-dienoate?
The InChIKey is BSUBMWNBCAMYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h10-11,14,17-18,20H,3-9,12-13,15-16H2,1-2H3.
What are the key properties of methyl 8-hydroxyoctadeca-2,4-dienoate?
methyl 8-hydroxyoctadeca-2,4-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 8-hydroxyoctadeca-2,4-dienoate is sourced from PubChem (CID 90770344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).