1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate

C13H22O4Si — CID 19864022

IUPAC1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
SMILESC[Si](C)(C)OC(=O)/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C13H22O4Si/c1-18(2,3)17-13(15)10-9-12(14)16-11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b10-9+
InChIKeyQPASISDUQGYTBA-MDZDMXLPSA-N
MW270.40 g/mol
LogP2.80
Rot. Bonds4

About 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate

1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate (PubChem CID 19864022) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
PubChem CID19864022
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
SMILESC[Si](C)(C)OC(=O)/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C13H22O4Si/c1-18(2,3)17-13(15)10-9-12(14)16-11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b10-9+
InChIKeyQPASISDUQGYTBA-MDZDMXLPSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.80
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'}

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Related Compounds

sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558714
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
dicyclohexyl (Z)-but-2-enedioate;methyl prop-2-enoate
CID 174735157
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate
CID 173346720
1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
CID 70185475
dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
CID 158230195
CID 170843168
CID 170843168
3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
CID 162734039

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate?
The IUPAC name of 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate (CID 19864022) is 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate is C[Si](C)(C)OC(=O)/C=C/C(=O)OC1CCCCC1.
What is the InChIKey of 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate?
The InChIKey is QPASISDUQGYTBA-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-18(2,3)17-13(15)10-9-12(14)16-11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b10-9+.
What are the key properties of 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate?
1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate has a molecular weight of 270.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate is sourced from PubChem (CID 19864022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).