methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate

C17H28O5 — CID 54487685

IUPACmethyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate
SMILESCOCOCC(C)=CCCC(C)=CCC(C(C)=O)C(=O)OC
InChIInChI=1S/C17H28O5/c1-13(7-6-8-14(2)11-22-12-20-4)9-10-16(15(3)18)17(19)21-5/h8-9,16H,6-7,10-12H2,1-5H3
InChIKeyXTMFSHBVSQXLDP-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.05
Rot. Bonds11

About methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate

methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate (PubChem CID 54487685) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate
PubChem CID54487685
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate
SMILESCOCOCC(C)=CCCC(C)=CCC(C(C)=O)C(=O)OC
InChIInChI=1S/C17H28O5/c1-13(7-6-8-14(2)11-22-12-20-4)9-10-16(15(3)18)17(19)21-5/h8-9,16H,6-7,10-12H2,1-5H3
InChIKeyXTMFSHBVSQXLDP-UHFFFAOYSA-N
XLogP3.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate?
The IUPAC name of methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate (CID 54487685) is methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate.
What is the SMILES notation for methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate?
The canonical SMILES for methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate is COCOCC(C)=CCCC(C)=CCC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate?
The InChIKey is XTMFSHBVSQXLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-13(7-6-8-14(2)11-22-12-20-4)9-10-16(15(3)18)17(19)21-5/h8-9,16H,6-7,10-12H2,1-5H3.
What are the key properties of methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate?
methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate has a molecular weight of 312.41 g/mol, XLogP of 3.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-10-(methoxymethoxy)-5,9-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 54487685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).