methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate

C20H32O5 — CID 54106368

IUPACmethyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
SMILESCOC(=O)C(CC=C(C)CCC=C(C)COC1CCCCO1)C(C)=O
InChIInChI=1S/C20H32O5/c1-15(11-12-18(17(3)21)20(22)23-4)8-7-9-16(2)14-25-19-10-5-6-13-24-19/h9,11,18-19H,5-8,10,12-14H2,1-4H3
InChIKeyNEARTNVEKBLUHG-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.97
Rot. Bonds10

About methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate

methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate (PubChem CID 54106368) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate.

Molecular Properties

Compound Namemethyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
PubChem CID54106368
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
SMILESCOC(=O)C(CC=C(C)CCC=C(C)COC1CCCCO1)C(C)=O
InChIInChI=1S/C20H32O5/c1-15(11-12-18(17(3)21)20(22)23-4)8-7-9-16(2)14-25-19-10-5-6-13-24-19/h9,11,18-19H,5-8,10,12-14H2,1-4H3
InChIKeyNEARTNVEKBLUHG-UHFFFAOYSA-N
XLogP3.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.97
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 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The IUPAC name of methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate (CID 54106368) is methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate.
What is the SMILES notation for methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The canonical SMILES for methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate is COC(=O)C(CC=C(C)CCC=C(C)COC1CCCCO1)C(C)=O.
What is the InChIKey of methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The InChIKey is NEARTNVEKBLUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-15(11-12-18(17(3)21)20(22)23-4)8-7-9-16(2)14-25-19-10-5-6-13-24-19/h9,11,18-19H,5-8,10,12-14H2,1-4H3.
What are the key properties of methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate has a molecular weight of 352.47 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate is sourced from PubChem (CID 54106368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).