methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate

C21H24O4 — CID 10807076

IUPACmethyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C(=O)CC(C(=O)c1ccccc1)C1CCCC1
InChIInChI=1S/C21H24O4/c1-25-20(23)14-8-7-13-18(22)15-19(16-9-5-6-10-16)21(24)17-11-3-2-4-12-17/h2-4,7-8,11-14,16,19H,5-6,9-10,15H2,1H3/b13-7+,14-8+
InChIKeyTWPLMQURUAOXKQ-FNCQTZNRSA-N
MW340.42 g/mol
LogP3.92
Rot. Bonds8

About methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate

methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate (PubChem CID 10807076) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate
PubChem CID10807076
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namemethyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C(=O)CC(C(=O)c1ccccc1)C1CCCC1
InChIInChI=1S/C21H24O4/c1-25-20(23)14-8-7-13-18(22)15-19(16-9-5-6-10-16)21(24)17-11-3-2-4-12-17/h2-4,7-8,11-14,16,19H,5-6,9-10,15H2,1H3/b13-7+,14-8+
InChIKeyTWPLMQURUAOXKQ-FNCQTZNRSA-N
XLogP3.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate (CID 10807076) is methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate is COC(=O)/C=C/C=C/C(=O)CC(C(=O)c1ccccc1)C1CCCC1.
What is the InChIKey of methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate?
The InChIKey is TWPLMQURUAOXKQ-FNCQTZNRSA-N. The full InChI is InChI=1S/C21H24O4/c1-25-20(23)14-8-7-13-18(22)15-19(16-9-5-6-10-16)21(24)17-11-3-2-4-12-17/h2-4,7-8,11-14,16,19H,5-6,9-10,15H2,1H3/b13-7+,14-8+.
What are the key properties of methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate?
methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate has a molecular weight of 340.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-8-cyclopentyl-6,9-dioxo-9-phenylnona-2,4-dienoate is sourced from PubChem (CID 10807076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).