methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate

C21H36O3 — CID 134982265

IUPACmethyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate
SMILESCCCCCCCC/C=C/C=C(\C)C1CCC[C@H](CC(=O)OC)O1
InChIInChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-14-18(2)20-16-13-15-19(24-20)17-21(22)23-3/h11-12,14,19-20H,4-10,13,15-17H2,1-3H3/b12-11+,18-14+/t19-,20?/m1/s1
InChIKeyOMYMBBCMXIRULV-FTTGSOHYSA-N
MW336.52 g/mol
LogP5.74
Rot. Bonds11

About methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate

methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate (PubChem CID 134982265) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate
PubChem CID134982265
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate
SMILESCCCCCCCC/C=C/C=C(\C)C1CCC[C@H](CC(=O)OC)O1
InChIInChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-14-18(2)20-16-13-15-19(24-20)17-21(22)23-3/h11-12,14,19-20H,4-10,13,15-17H2,1-3H3/b12-11+,18-14+/t19-,20?/m1/s1
InChIKeyOMYMBBCMXIRULV-FTTGSOHYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate (CID 134982265) is methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate is CCCCCCCC/C=C/C=C(\C)C1CCC[C@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate?
The InChIKey is OMYMBBCMXIRULV-FTTGSOHYSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-14-18(2)20-16-13-15-19(24-20)17-21(22)23-3/h11-12,14,19-20H,4-10,13,15-17H2,1-3H3/b12-11+,18-14+/t19-,20?/m1/s1.
What are the key properties of methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate?
methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate has a molecular weight of 336.52 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate is sourced from PubChem (CID 134982265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).