methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate

C20H34O3 — CID 11976915

IUPACmethyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
SMILESCC/C=C\CC/C=C/[C@H]1O[C@@H]1CCCCCCCCC(=O)OC
InChIInChI=1S/C20H34O3/c1-3-4-5-6-9-12-15-18-19(23-18)16-13-10-7-8-11-14-17-20(21)22-2/h4-5,12,15,18-19H,3,6-11,13-14,16-17H2,1-2H3/b5-4-,15-12+/t18-,19-/m1/s1
InChIKeyVEGNTUNXPIQPFE-DGNFZGDKSA-N
MW322.49 g/mol
LogP5.35
Rot. Bonds14

About methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate

methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate (PubChem CID 11976915) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate.

Molecular Properties

Compound Namemethyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
PubChem CID11976915
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Namemethyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
SMILESCC/C=C\CC/C=C/[C@H]1O[C@@H]1CCCCCCCCC(=O)OC
InChIInChI=1S/C20H34O3/c1-3-4-5-6-9-12-15-18-19(23-18)16-13-10-7-8-11-14-17-20(21)22-2/h4-5,12,15,18-19H,3,6-11,13-14,16-17H2,1-2H3/b5-4-,15-12+/t18-,19-/m1/s1
InChIKeyVEGNTUNXPIQPFE-DGNFZGDKSA-N
XLogP5.35
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl (Z)-octadec-15-enoate
CID 12963319
methanamine;methyl (5Z,11Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,11-dienoate;methyl 16-(3-ethyloxiran-2-yl)hexadecanoate;methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoate;methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-11-enoate;molecular oxygen
CID 157123648
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate
CID 158013604
methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
CID 50987889

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate?
The IUPAC name of methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate (CID 11976915) is methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate.
What is the SMILES notation for methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate?
The canonical SMILES for methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate is CC/C=C\CC/C=C/[C@H]1O[C@@H]1CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate?
The InChIKey is VEGNTUNXPIQPFE-DGNFZGDKSA-N. The full InChI is InChI=1S/C20H34O3/c1-3-4-5-6-9-12-15-18-19(23-18)16-13-10-7-8-11-14-17-20(21)22-2/h4-5,12,15,18-19H,3,6-11,13-14,16-17H2,1-2H3/b5-4-,15-12+/t18-,19-/m1/s1.
What are the key properties of methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate?
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate has a molecular weight of 322.49 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate is sourced from PubChem (CID 11976915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).