ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate

C20H38O5Si — CID 10452766

IUPACethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
SMILESCCOC(=O)/C(=C\[C@H]1COC(C)(C)O1)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-9-22-18(21)16(14-17-15-23-20(5,6)25-17)12-10-11-13-24-26(7,8)19(2,3)4/h14,17H,9-13,15H2,1-8H3/b16-14-/t17-/m0/s1
InChIKeyCDUNSBSULZQRMA-WAIALKQBSA-N
MW386.61 g/mol
LogP4.82
Rot. Bonds9

About ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate

ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate (PubChem CID 10452766) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate.

Molecular Properties

Compound Nameethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
PubChem CID10452766
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Nameethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
SMILESCCOC(=O)/C(=C\[C@H]1COC(C)(C)O1)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-9-22-18(21)16(14-17-15-23-20(5,6)25-17)12-10-11-13-24-26(7,8)19(2,3)4/h14,17H,9-13,15H2,1-8H3/b16-14-/t17-/m0/s1
InChIKeyCDUNSBSULZQRMA-WAIALKQBSA-N
XLogP4.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate?
The IUPAC name of ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate (CID 10452766) is ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate.
What is the SMILES notation for ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate?
The canonical SMILES for ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate is CCOC(=O)/C(=C\[C@H]1COC(C)(C)O1)CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate?
The InChIKey is CDUNSBSULZQRMA-WAIALKQBSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-9-22-18(21)16(14-17-15-23-20(5,6)25-17)12-10-11-13-24-26(7,8)19(2,3)4/h14,17H,9-13,15H2,1-8H3/b16-14-/t17-/m0/s1.
What are the key properties of ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate?
ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate has a molecular weight of 386.61 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate is sourced from PubChem (CID 10452766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).