1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate

C24H44O6Si — CID 87705958

IUPAC1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OC(CC)C(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H44O6Si/c1-6-11-17-28-22(25)15-16-23(26)29-21(10-5)24(27)30-31(18-12-7-2,19-13-8-3)20-14-9-4/h15-16,21H,6-14,17-20H2,1-5H3/b16-15+
InChIKeyOMZQAKUJIOIOQR-FOCLMDBBSA-N
MW456.70 g/mol
LogP6.10
Rot. Bonds18

About 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate

1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate (PubChem CID 87705958) has the molecular formula C24H44O6Si and a molecular weight of 456.70 g/mol. Its IUPAC name is 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate
PubChem CID87705958
Molecular FormulaC24H44O6Si
Molecular Weight456.70 g/mol
Exact Mass456.29
IUPAC Name1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OC(CC)C(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H44O6Si/c1-6-11-17-28-22(25)15-16-23(26)29-21(10-5)24(27)30-31(18-12-7-2,19-13-8-3)20-14-9-4/h15-16,21H,6-14,17-20H2,1-5H3/b16-15+
InChIKeyOMZQAKUJIOIOQR-FOCLMDBBSA-N
XLogP6.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-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

1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate
CID 87706186
1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate
CID 91034666
1-O-octyl 4-O-trihexylsilyl but-2-enedioate
CID 123602315
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
CID 57489595
CID 57489595
1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate
CID 90782731
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate (CID 87705958) is 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OC(CC)C(=O)O[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate?
The InChIKey is OMZQAKUJIOIOQR-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H44O6Si/c1-6-11-17-28-22(25)15-16-23(26)29-21(10-5)24(27)30-31(18-12-7-2,19-13-8-3)20-14-9-4/h15-16,21H,6-14,17-20H2,1-5H3/b16-15+.
What are the key properties of 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate?
1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate has a molecular weight of 456.70 g/mol, XLogP of 6.10, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 87705958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).