ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate

C18H35NO4Si — CID 154024065

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C/C(C)=N/O)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H35NO4Si/c1-8-22-16(20)18(13-14(2)19-21)11-9-15(10-12-18)23-24(6,7)17(3,4)5/h15,21H,8-13H2,1-7H3/b19-14+
InChIKeyJBKVNQOMQTUBEL-XMHGGMMESA-N
MW357.57 g/mol
LogP4.74
Rot. Bonds6

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate (PubChem CID 154024065) has the molecular formula C18H35NO4Si and a molecular weight of 357.57 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate
PubChem CID154024065
Molecular FormulaC18H35NO4Si
Molecular Weight357.57 g/mol
Exact Mass357.23
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C/C(C)=N/O)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H35NO4Si/c1-8-22-16(20)18(13-14(2)19-21)11-9-15(10-12-18)23-24(6,7)17(3,4)5/h15,21H,8-13H2,1-7H3/b19-14+
InChIKeyJBKVNQOMQTUBEL-XMHGGMMESA-N
XLogP4.74
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 11732131
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylprop-2-enoate
CID 54522680
4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylic acid
CID 175981383
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
CID 160745300
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 175735661
2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 86587109
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109
[4-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxypropyl)cyclohexyl]carbamic acid
CID 141208174
4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)cyclohexan-1-ol
CID 11097760

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate (CID 154024065) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate is CCOC(=O)C1(C/C(C)=N/O)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate?
The InChIKey is JBKVNQOMQTUBEL-XMHGGMMESA-N. The full InChI is InChI=1S/C18H35NO4Si/c1-8-22-16(20)18(13-14(2)19-21)11-9-15(10-12-18)23-24(6,7)17(3,4)5/h15,21H,8-13H2,1-7H3/b19-14+.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate has a molecular weight of 357.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 154024065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).