methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate

C21H34O5 — CID 5367949

IUPACmethyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate
SMILESCOC(=O)C(C)C(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C21H34O5/c1-16(11-12-19(22)18(3)21(23)24-4)8-7-9-17(2)13-15-26-20-10-5-6-14-25-20/h8,13,18,20H,5-7,9-12,14-15H2,1-4H3/b16-8+,17-13+
InChIKeyXQRJBPWNLHEEFR-IUIJUMGXSA-N
MW366.50 g/mol
LogP4.36
Rot. Bonds11

About methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate

methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate (PubChem CID 5367949) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate
PubChem CID5367949
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate
SMILESCOC(=O)C(C)C(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C21H34O5/c1-16(11-12-19(22)18(3)21(23)24-4)8-7-9-17(2)13-15-26-20-10-5-6-14-25-20/h8,13,18,20H,5-7,9-12,14-15H2,1-4H3/b16-8+,17-13+
InChIKeyXQRJBPWNLHEEFR-IUIJUMGXSA-N
XLogP4.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate?
The IUPAC name of methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate (CID 5367949) is methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate.
What is the SMILES notation for methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate?
The canonical SMILES for methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate is COC(=O)C(C)C(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate?
The InChIKey is XQRJBPWNLHEEFR-IUIJUMGXSA-N. The full InChI is InChI=1S/C21H34O5/c1-16(11-12-19(22)18(3)21(23)24-4)8-7-9-17(2)13-15-26-20-10-5-6-14-25-20/h8,13,18,20H,5-7,9-12,14-15H2,1-4H3/b16-8+,17-13+.
What are the key properties of methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate?
methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate has a molecular weight of 366.50 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)-3-oxododeca-6,10-dienoate is sourced from PubChem (CID 5367949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).