[[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate

C18H22O4Si — CID 10496672

IUPAC[[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate
SMILESC=C/C=C/[Si](C)(COC(=O)C=C)COC(=O)Cc1ccccc1
InChIInChI=1S/C18H22O4Si/c1-4-6-12-23(3,14-21-17(19)5-2)15-22-18(20)13-16-10-8-7-9-11-16/h4-12H,1-2,13-15H2,3H3/b12-6+
InChIKeyXYTADNDHAXVRJA-WUXMJOGZSA-N
MW330.46 g/mol
LogP2.94
Rot. Bonds9

About [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate

[[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate (PubChem CID 10496672) has the molecular formula C18H22O4Si and a molecular weight of 330.46 g/mol. Its IUPAC name is [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate
PubChem CID10496672
Molecular FormulaC18H22O4Si
Molecular Weight330.46 g/mol
Exact Mass330.13
IUPAC Name[[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate
SMILESC=C/C=C/[Si](C)(COC(=O)C=C)COC(=O)Cc1ccccc1
InChIInChI=1S/C18H22O4Si/c1-4-6-12-23(3,14-21-17(19)5-2)15-22-18(20)13-16-10-8-7-9-11-16/h4-12H,1-2,13-15H2,3H3/b12-6+
InChIKeyXYTADNDHAXVRJA-WUXMJOGZSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.94
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[[(1E)-buta-1,3-dienyl]-methyl-(prop-2-enoyloxymethyl)silyl]methyl 2-methylpropanoate
CID 10684325
(ethyl-methyl-phenylsilyl)methyl prop-2-enoate
CID 141219391
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
acetyloxymethyl 2-phenylacetate
CID 121486345
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
benzyl prop-2-enoate;ethyl(trimethoxy)silane
CID 174910420
benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid
CID 175541884
2,3-bis(ethenyl)penta-2,4-dienylbenzene
CID 142535288

Frequently Asked Questions

What is the IUPAC name of [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate?
The IUPAC name of [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate (CID 10496672) is [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate.
What is the SMILES notation for [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate?
The canonical SMILES for [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate is C=C/C=C/[Si](C)(COC(=O)C=C)COC(=O)Cc1ccccc1.
What is the InChIKey of [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate?
The InChIKey is XYTADNDHAXVRJA-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H22O4Si/c1-4-6-12-23(3,14-21-17(19)5-2)15-22-18(20)13-16-10-8-7-9-11-16/h4-12H,1-2,13-15H2,3H3/b12-6+.
What are the key properties of [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate?
[[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate has a molecular weight of 330.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E)-buta-1,3-dienyl]-methyl-[(2-phenylacetyl)oxymethyl]silyl]methyl prop-2-enoate is sourced from PubChem (CID 10496672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).