methyl (E,2S)-2-hydroxyoctadec-3-enoate

C19H36O3 — CID 14376443

IUPACmethyl (E,2S)-2-hydroxyoctadec-3-enoate
SMILESCCCCCCCCCCCCCC/C=C/[C@H](O)C(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h16-18,20H,3-15H2,1-2H3/b17-16+/t18-/m0/s1
InChIKeyIOQYRDAQBPDYNV-GVJQPLCZSA-N
MW312.49 g/mol
LogP5.17
Rot. Bonds15

About methyl (E,2S)-2-hydroxyoctadec-3-enoate

methyl (E,2S)-2-hydroxyoctadec-3-enoate (PubChem CID 14376443) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is methyl (E,2S)-2-hydroxyoctadec-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-hydroxyoctadec-3-enoate
PubChem CID14376443
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namemethyl (E,2S)-2-hydroxyoctadec-3-enoate
SMILESCCCCCCCCCCCCCC/C=C/[C@H](O)C(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h16-18,20H,3-15H2,1-2H3/b17-16+/t18-/m0/s1
InChIKeyIOQYRDAQBPDYNV-GVJQPLCZSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.17
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

Oleyl lactate
CID 9884386
Dehydroavocatin-1-acetate
CID 16757711
Linoleyl lactate
CID 87059899
Octadec-9-EN-1-YL 2-hydroxypropanoate
CID 54396851
(E)-2-hydroxyoctadec-3-enoic Acid
CID 11220258
methyl (E,2R)-2-hydroxyoctadec-3-enoate
CID 11066949
[Octadec-9-enyl]-2,3-hydroxy-propanoate
CID 57508574
2-Hydroxyoctadeca-3-enoic acid methyl ester
CID 73095142
(2R)-2-hydroxyoctadec-3-enoic acid
CID 90827160
2-Methoxyoctadeca-3z,5z-dienoic acid
CID 129837192
Methyl 2-hydroxy-3-hexadecenoate
CID 129854192
ethyl (E,2R)-2-hydroxyhept-3-enoate
CID 134897229

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-hydroxyoctadec-3-enoate?
The IUPAC name of methyl (E,2S)-2-hydroxyoctadec-3-enoate (CID 14376443) is methyl (E,2S)-2-hydroxyoctadec-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-hydroxyoctadec-3-enoate?
The canonical SMILES for methyl (E,2S)-2-hydroxyoctadec-3-enoate is CCCCCCCCCCCCCC/C=C/[C@H](O)C(=O)OC.
What is the InChIKey of methyl (E,2S)-2-hydroxyoctadec-3-enoate?
The InChIKey is IOQYRDAQBPDYNV-GVJQPLCZSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h16-18,20H,3-15H2,1-2H3/b17-16+/t18-/m0/s1.
What are the key properties of methyl (E,2S)-2-hydroxyoctadec-3-enoate?
methyl (E,2S)-2-hydroxyoctadec-3-enoate has a molecular weight of 312.49 g/mol, XLogP of 5.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-hydroxyoctadec-3-enoate is sourced from PubChem (CID 14376443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).