ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate

C17H24O5 — CID 54035224

IUPACethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate
SMILESCCOC(=O)C(C=CC=CC=C(COC)C(=O)CC)C(C)=O
InChIInChI=1S/C17H24O5/c1-5-16(19)14(12-21-4)10-8-7-9-11-15(13(3)18)17(20)22-6-2/h7-11,15H,5-6,12H2,1-4H3
InChIKeyLILNDXPUKITZON-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.42
Rot. Bonds10

About ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate

ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate (PubChem CID 54035224) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate.

Molecular Properties

Compound Nameethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate
PubChem CID54035224
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate
SMILESCCOC(=O)C(C=CC=CC=C(COC)C(=O)CC)C(C)=O
InChIInChI=1S/C17H24O5/c1-5-16(19)14(12-21-4)10-8-7-9-11-15(13(3)18)17(20)22-6-2/h7-11,15H,5-6,12H2,1-4H3
InChIKeyLILNDXPUKITZON-UHFFFAOYSA-N
XLogP2.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Claviridenone E
CID 11349752
Diethyl 7-oxo-1,3,5-cycloheptatriene-1,3-dicarboxylate
CID 363077
methyl (E,7E)-7-[(2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 643752
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
methyl (Z,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 163193426
Diethyl 2,5-diacetylhexa-2,4-dienedioate
CID 53323608
methyl (Z,7Z)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 101013513
methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 101013520
Methyl 2-[2-[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 162870635
(+)-Claviridenone G
CID 163184326
methyl (Z,7E)-7-[(2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 163193425
methyl (E,7E)-7-[(2S)-2-acetyloxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 163194028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate?
The IUPAC name of ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate (CID 54035224) is ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate.
What is the SMILES notation for ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate?
The canonical SMILES for ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate is CCOC(=O)C(C=CC=CC=C(COC)C(=O)CC)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate?
The InChIKey is LILNDXPUKITZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-16(19)14(12-21-4)10-8-7-9-11-15(13(3)18)17(20)22-6-2/h7-11,15H,5-6,12H2,1-4H3.
What are the key properties of ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate?
ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate has a molecular weight of 308.37 g/mol, XLogP of 2.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate is sourced from PubChem (CID 54035224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).