ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate

C29H46O4 — CID 66701907

IUPACethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate
SMILESCCCCCCCCCCCCCC(Cc1ccccc1C=C(C(C)=O)C(=O)OCC)OC
InChIInChI=1S/C29H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-21-27(32-4)22-25-19-17-18-20-26(25)23-28(24(3)30)29(31)33-6-2/h17-20,23,27H,5-16,21-22H2,1-4H3
InChIKeySAWAZKCNGDZLEM-UHFFFAOYSA-N
MW458.68 g/mol
LogP7.48
Rot. Bonds19

About ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate

ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate (PubChem CID 66701907) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate
PubChem CID66701907
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Nameethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate
SMILESCCCCCCCCCCCCCC(Cc1ccccc1C=C(C(C)=O)C(=O)OCC)OC
InChIInChI=1S/C29H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-21-27(32-4)22-25-19-17-18-20-26(25)23-28(24(3)30)29(31)33-6-2/h17-20,23,27H,5-16,21-22H2,1-4H3
InChIKeySAWAZKCNGDZLEM-UHFFFAOYSA-N
XLogP7.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate (CID 66701907) is ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate is CCCCCCCCCCCCCC(Cc1ccccc1C=C(C(C)=O)C(=O)OCC)OC.
What is the InChIKey of ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate?
The InChIKey is SAWAZKCNGDZLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-21-27(32-4)22-25-19-17-18-20-26(25)23-28(24(3)30)29(31)33-6-2/h17-20,23,27H,5-16,21-22H2,1-4H3.
What are the key properties of ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate?
ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate has a molecular weight of 458.68 g/mol, XLogP of 7.48, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 66701907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).