1-O-propyl 4-O-silyl but-2-enedioate

C7H12O4Si — CID 154277223

IUPAC1-O-propyl 4-O-silyl but-2-enedioate
SMILESCCCOC(=O)C=CC(=O)O[SiH3]
InChIInChI=1S/C7H12O4Si/c1-2-5-10-6(8)3-4-7(9)11-12/h3-4H,2,5H2,1,12H3
InChIKeyJANAESJOVIBNKD-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.68
Rot. Bonds4

About 1-O-propyl 4-O-silyl but-2-enedioate

1-O-propyl 4-O-silyl but-2-enedioate (PubChem CID 154277223) has the molecular formula C7H12O4Si and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-O-propyl 4-O-silyl but-2-enedioate.

Molecular Properties

Compound Name1-O-propyl 4-O-silyl but-2-enedioate
PubChem CID154277223
Molecular FormulaC7H12O4Si
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name1-O-propyl 4-O-silyl but-2-enedioate
SMILESCCCOC(=O)C=CC(=O)O[SiH3]
InChIInChI=1S/C7H12O4Si/c1-2-5-10-6(8)3-4-7(9)11-12/h3-4H,2,5H2,1,12H3
InChIKeyJANAESJOVIBNKD-UHFFFAOYSA-N
XLogP-0.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-propyl 4-O-silyl but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
propyl 3-aminoprop-2-enoate
CID 154061664
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
propyl 5-methyl-4-oxohexa-2,5-dienoate
CID 175550756
CID 57489595
CID 57489595
4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717004
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 4-O-silyl but-2-enedioate?
The IUPAC name of 1-O-propyl 4-O-silyl but-2-enedioate (CID 154277223) is 1-O-propyl 4-O-silyl but-2-enedioate.
What is the SMILES notation for 1-O-propyl 4-O-silyl but-2-enedioate?
The canonical SMILES for 1-O-propyl 4-O-silyl but-2-enedioate is CCCOC(=O)C=CC(=O)O[SiH3].
What is the InChIKey of 1-O-propyl 4-O-silyl but-2-enedioate?
The InChIKey is JANAESJOVIBNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4Si/c1-2-5-10-6(8)3-4-7(9)11-12/h3-4H,2,5H2,1,12H3.
What are the key properties of 1-O-propyl 4-O-silyl but-2-enedioate?
1-O-propyl 4-O-silyl but-2-enedioate has a molecular weight of 188.25 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 4-O-silyl but-2-enedioate is sourced from PubChem (CID 154277223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).