methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate

C19H28O3 — CID 87615044

IUPACmethyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
SMILESCCCCCC#C/C=C/C#CCCCCCC(O)C(=O)OC
InChIInChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h9-10,18,20H,3-6,13-17H2,1-2H3/b10-9+
InChIKeyFIUHPCGOOLIEGX-MDZDMXLPSA-N
MW304.43 g/mol
LogP3.61
Rot. Bonds9

About methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate

methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate (PubChem CID 87615044) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
PubChem CID87615044
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
SMILESCCCCCC#C/C=C/C#CCCCCCC(O)C(=O)OC
InChIInChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h9-10,18,20H,3-6,13-17H2,1-2H3/b10-9+
InChIKeyFIUHPCGOOLIEGX-MDZDMXLPSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-hydroxyheptanoate
CID 71444954
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
ethyl (E)-tridec-4-en-2,6-diynoate
CID 134989248
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate
CID 15098257
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
methyl 6-hydroxytetradec-2-en-4-ynoate
CID 23267308
ethyl 2-hydroxy-16-methylicos-14-ynoate
CID 91501871
ethyl 2-hydroxyheptanoate
CID 12743783
methyl 2-hydroxypentanoate
CID 543619

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate?
The IUPAC name of methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate (CID 87615044) is methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate.
What is the SMILES notation for methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate?
The canonical SMILES for methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate is CCCCCC#C/C=C/C#CCCCCCC(O)C(=O)OC.
What is the InChIKey of methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate?
The InChIKey is FIUHPCGOOLIEGX-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h9-10,18,20H,3-6,13-17H2,1-2H3/b10-9+.
What are the key properties of methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate?
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate has a molecular weight of 304.43 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate is sourced from PubChem (CID 87615044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).