4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate

C9H16O4Si — CID 173066983

IUPAC4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate
SMILESCCCC[SiH2]OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C9H16O4Si/c1-3-4-7-14-13-9(11)6-5-8(10)12-2/h5-6H,3-4,7,14H2,1-2H3/b6-5+
InChIKeyGQTQNYNLLOPKAG-AATRIKPKSA-N
MW216.31 g/mol
LogP0.56
Rot. Bonds6

About 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate

4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate (PubChem CID 173066983) has the molecular formula C9H16O4Si and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate
PubChem CID173066983
Molecular FormulaC9H16O4Si
Molecular Weight216.31 g/mol
Exact Mass216.08
IUPAC Name4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate
SMILESCCCC[SiH2]OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C9H16O4Si/c1-3-4-7-14-13-9(11)6-5-8(10)12-2/h5-6H,3-4,7,14H2,1-2H3/b6-5+
InChIKeyGQTQNYNLLOPKAG-AATRIKPKSA-N
XLogP0.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-O-dodecyl 4-O-octylsilyl but-2-enedioate
CID 173067006
methyl (E)-hept-2-enoate
CID 5368087
CID 160615105
CID 160615105
1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 174296166
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate
CID 166744060
dibutyltin(2+);(Z)-4-methoxy-4-oxobut-2-enoate
CID 20838600
1-O-methyl 4-O-propan-2-ylsilyl (E)-but-2-enedioate
CID 123152315
4-(2-butylhexanoyloxysilyl)butylsilyl 2-butylhexanoate
CID 123903731
4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529789
bis(ethoxysilyl) (Z)-but-2-enedioate
CID 175607217
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059

Frequently Asked Questions

What is the IUPAC name of 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate (CID 173066983) is 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate is CCCC[SiH2]OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate?
The InChIKey is GQTQNYNLLOPKAG-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O4Si/c1-3-4-7-14-13-9(11)6-5-8(10)12-2/h5-6H,3-4,7,14H2,1-2H3/b6-5+.
What are the key properties of 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate?
4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate has a molecular weight of 216.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 173066983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).