dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate

C27H46O5Si — CID 22165577

IUPACdioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate
SMILESCCCCCCCCOC(=O)C(=Cc1coc([Si](C)(C)C)c1)C(=O)OCCCCCCCC
InChIInChI=1S/C27H46O5Si/c1-6-8-10-12-14-16-18-30-26(28)24(20-23-21-25(32-22-23)33(3,4)5)27(29)31-19-17-15-13-11-9-7-2/h20-22H,6-19H2,1-5H3
InChIKeyVENAINDQCBRQGC-UHFFFAOYSA-N
MW478.75 g/mol
LogP7.02
Rot. Bonds18

About dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate

dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate (PubChem CID 22165577) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate
PubChem CID22165577
Molecular FormulaC27H46O5Si
Molecular Weight478.75 g/mol
Exact Mass478.31
IUPAC Namedioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate
SMILESCCCCCCCCOC(=O)C(=Cc1coc([Si](C)(C)C)c1)C(=O)OCCCCCCCC
InChIInChI=1S/C27H46O5Si/c1-6-8-10-12-14-16-18-30-26(28)24(20-23-21-25(32-22-23)33(3,4)5)27(29)31-19-17-15-13-11-9-7-2/h20-22H,6-19H2,1-5H3
InChIKeyVENAINDQCBRQGC-UHFFFAOYSA-N
XLogP7.02
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
dipentyl 2-ethylidenepropanedioate
CID 151511130
pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 69098741
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
CID 141184903
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
CID 102208755
ditridecyl oxalate
CID 18377796
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate?
The IUPAC name of dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate (CID 22165577) is dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate.
What is the SMILES notation for dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate?
The canonical SMILES for dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate is CCCCCCCCOC(=O)C(=Cc1coc([Si](C)(C)C)c1)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate?
The InChIKey is VENAINDQCBRQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O5Si/c1-6-8-10-12-14-16-18-30-26(28)24(20-23-21-25(32-22-23)33(3,4)5)27(29)31-19-17-15-13-11-9-7-2/h20-22H,6-19H2,1-5H3.
What are the key properties of dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate?
dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate has a molecular weight of 478.75 g/mol, XLogP of 7.02, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate is sourced from PubChem (CID 22165577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).