methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate

C21H34O4 — CID 138969891

IUPACmethyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate
SMILESCOC(=O)CC(=O)C(C)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C21H34O4/c1-15(10-12-17(3)18(22)14-20(23)24-6)8-7-9-16(2)11-13-19-21(4,5)25-19/h9-10,17,19H,7-8,11-14H2,1-6H3/b15-10+,16-9+/t17?,19-/m1/s1
InChIKeySGIVMSDWPHJPGR-WCJBEVDASA-N
MW350.50 g/mol
LogP4.78
Rot. Bonds11

About methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate

methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate (PubChem CID 138969891) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate
PubChem CID138969891
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate
SMILESCOC(=O)CC(=O)C(C)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C21H34O4/c1-15(10-12-17(3)18(22)14-20(23)24-6)8-7-9-16(2)11-13-19-21(4,5)25-19/h9-10,17,19H,7-8,11-14H2,1-6H3/b15-10+,16-9+/t17?,19-/m1/s1
InChIKeySGIVMSDWPHJPGR-WCJBEVDASA-N
XLogP4.78
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate?
The IUPAC name of methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate (CID 138969891) is methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate.
What is the SMILES notation for methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate?
The canonical SMILES for methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate is COC(=O)CC(=O)C(C)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C.
What is the InChIKey of methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate?
The InChIKey is SGIVMSDWPHJPGR-WCJBEVDASA-N. The full InChI is InChI=1S/C21H34O4/c1-15(10-12-17(3)18(22)14-20(23)24-6)8-7-9-16(2)11-13-19-21(4,5)25-19/h9-10,17,19H,7-8,11-14H2,1-6H3/b15-10+,16-9+/t17?,19-/m1/s1.
What are the key properties of methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate?
methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate has a molecular weight of 350.50 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate is sourced from PubChem (CID 138969891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).