methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate

C19H32O4 — CID 14852605

IUPACmethyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)OC)O1
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-15-19-22-16-17(23-19)13-12-14-18(20)21-2/h9-11,15,17,19H,3-8,12-14,16H2,1-2H3/b10-9+,15-11+
InChIKeyZJQTXGVJSRKRJY-LVICEBGESA-N
MW324.46 g/mol
LogP4.54
Rot. Bonds12

About methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate

methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate (PubChem CID 14852605) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate
PubChem CID14852605
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)OC)O1
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-15-19-22-16-17(23-19)13-12-14-18(20)21-2/h9-11,15,17,19H,3-8,12-14,16H2,1-2H3/b10-9+,15-11+
InChIKeyZJQTXGVJSRKRJY-LVICEBGESA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate (CID 14852605) is methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate is CCCCCCC/C=C/C=C/C1OCC(CCCC(=O)OC)O1.
What is the InChIKey of methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate?
The InChIKey is ZJQTXGVJSRKRJY-LVICEBGESA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-15-19-22-16-17(23-19)13-12-14-18(20)21-2/h9-11,15,17,19H,3-8,12-14,16H2,1-2H3/b10-9+,15-11+.
What are the key properties of methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate?
methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate has a molecular weight of 324.46 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 14852605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).