methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate

C19H34O4 — CID 95049038

IUPACmethyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
SMILESCCCCC[C@@H](O)/C=C/[C@H]1O[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O4/c1-3-4-8-11-16(20)14-15-18-17(23-18)12-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+/t16-,17+,18-/m1/s1
InChIKeyKFOCHZHHOIMDSQ-KIZJCEELSA-N
MW326.48 g/mol
LogP4.15
Rot. Bonds14

About methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate

methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate (PubChem CID 95049038) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
PubChem CID95049038
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
SMILESCCCCC[C@@H](O)/C=C/[C@H]1O[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O4/c1-3-4-8-11-16(20)14-15-18-17(23-18)12-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+/t16-,17+,18-/m1/s1
InChIKeyKFOCHZHHOIMDSQ-KIZJCEELSA-N
XLogP4.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate?
The IUPAC name of methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate (CID 95049038) is methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate.
What is the SMILES notation for methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate?
The canonical SMILES for methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate is CCCCC[C@@H](O)/C=C/[C@H]1O[C@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate?
The InChIKey is KFOCHZHHOIMDSQ-KIZJCEELSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-8-11-16(20)14-15-18-17(23-18)12-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+/t16-,17+,18-/m1/s1.
What are the key properties of methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate?
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate has a molecular weight of 326.48 g/mol, XLogP of 4.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate is sourced from PubChem (CID 95049038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).