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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
CID 135066312
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893

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).