4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate

C20H34O6Si3 — CID 173346805

IUPAC4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate
SMILESCCC(C)(OC(=O)C=CC(=O)Oc1ccccc1)[SiH](O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C20H34O6Si3/c1-9-20(2,27(25-28(3,4)5)26-29(6,7)8)24-19(22)16-15-18(21)23-17-13-11-10-12-14-17/h10-16,27H,9H2,1-8H3
InChIKeyIZCXKBOJLOFDSM-UHFFFAOYSA-N
MW454.74 g/mol
LogP4.32
Rot. Bonds10

About 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate

4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate (PubChem CID 173346805) has the molecular formula C20H34O6Si3 and a molecular weight of 454.74 g/mol. Its IUPAC name is 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate
PubChem CID173346805
Molecular FormulaC20H34O6Si3
Molecular Weight454.74 g/mol
Exact Mass454.17
IUPAC Name4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate
SMILESCCC(C)(OC(=O)C=CC(=O)Oc1ccccc1)[SiH](O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C20H34O6Si3/c1-9-20(2,27(25-28(3,4)5)26-29(6,7)8)24-19(22)16-15-18(21)23-17-13-11-10-12-14-17/h10-16,27H,9H2,1-8H3
InChIKeyIZCXKBOJLOFDSM-UHFFFAOYSA-N
XLogP4.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.74
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate
CID 173346720
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
CID 139635825
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
phenyl propanoate
CID 161258381
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
CID 130411741
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
CID 161494205
CID 161494205
1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate
CID 91732291
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate?
The IUPAC name of 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate (CID 173346805) is 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate?
The canonical SMILES for 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate is CCC(C)(OC(=O)C=CC(=O)Oc1ccccc1)[SiH](O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate?
The InChIKey is IZCXKBOJLOFDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6Si3/c1-9-20(2,27(25-28(3,4)5)26-29(6,7)8)24-19(22)16-15-18(21)23-17-13-11-10-12-14-17/h10-16,27H,9H2,1-8H3.
What are the key properties of 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate?
4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate has a molecular weight of 454.74 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-phenyl but-2-enedioate is sourced from PubChem (CID 173346805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).