diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate

C15H22O6 — CID 23239548

IUPACdiethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate
SMILESC=C(OC(C)=O)/C(C)=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O6/c1-6-19-14(17)13(15(18)20-7-2)9-8-10(3)11(4)21-12(5)16/h8,13H,4,6-7,9H2,1-3,5H3/b10-8+
InChIKeyFRAXMAVSBAJFFL-CSKARUKUSA-N
MW298.34 g/mol
LogP2.14
Rot. Bonds8

About diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate

diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate (PubChem CID 23239548) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate
PubChem CID23239548
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namediethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate
SMILESC=C(OC(C)=O)/C(C)=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O6/c1-6-19-14(17)13(15(18)20-7-2)9-8-10(3)11(4)21-12(5)16/h8,13H,4,6-7,9H2,1-3,5H3/b10-8+
InChIKeyFRAXMAVSBAJFFL-CSKARUKUSA-N
XLogP2.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate (CID 23239548) is diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate is C=C(OC(C)=O)/C(C)=C/CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate?
The InChIKey is FRAXMAVSBAJFFL-CSKARUKUSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-19-14(17)13(15(18)20-7-2)9-8-10(3)11(4)21-12(5)16/h8,13H,4,6-7,9H2,1-3,5H3/b10-8+.
What are the key properties of diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate?
diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate has a molecular weight of 298.34 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate is sourced from PubChem (CID 23239548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).