ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate

C17H34O5Si — CID 10712629

IUPACethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate
SMILESC=C(C(=O)OCC)[C@H](OO)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H34O5Si/c1-10-20-17(18)14(8)16(21-19)15(9)22-23(11(2)3,12(4)5)13(6)7/h11-13,15-16,19H,8,10H2,1-7,9H3/t15-,16-/m0/s1
InChIKeyJCXLEJVQUZWZKW-HOTGVXAUSA-N
MW346.54 g/mol
LogP4.54
Rot. Bonds10

About ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate

ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate (PubChem CID 10712629) has the molecular formula C17H34O5Si and a molecular weight of 346.54 g/mol. Its IUPAC name is ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate
PubChem CID10712629
Molecular FormulaC17H34O5Si
Molecular Weight346.54 g/mol
Exact Mass346.22
IUPAC Nameethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate
SMILESC=C(C(=O)OCC)[C@H](OO)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H34O5Si/c1-10-20-17(18)14(8)16(21-19)15(9)22-23(11(2)3,12(4)5)13(6)7/h11-13,15-16,19H,8,10H2,1-7,9H3/t15-,16-/m0/s1
InChIKeyJCXLEJVQUZWZKW-HOTGVXAUSA-N
XLogP4.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 3-[3-(3-ethoxycarbonylbut-3-en-2-yloxy)propoxy]-2-methylidenebutanoate
CID 23524670
ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate
CID 22894432
ethyl 3-ethenoxy-2-methylidenebutanoate
CID 139891834
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
CID 118588384
(2S,3S)-3-tri(propan-2-yl)silyloxybutan-2-ol
CID 11118360
diethyl 2-hydrazinyl-3-methylidenebutanedioate
CID 88639814
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate?
The IUPAC name of ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate (CID 10712629) is ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate.
What is the SMILES notation for ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate?
The canonical SMILES for ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate is C=C(C(=O)OCC)[C@H](OO)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate?
The InChIKey is JCXLEJVQUZWZKW-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H34O5Si/c1-10-20-17(18)14(8)16(21-19)15(9)22-23(11(2)3,12(4)5)13(6)7/h11-13,15-16,19H,8,10H2,1-7,9H3/t15-,16-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate?
ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate has a molecular weight of 346.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-hydroperoxy-2-methylidene-4-tri(propan-2-yl)silyloxypentanoate is sourced from PubChem (CID 10712629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).