3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

C31H60O5Si — CID 174052591

IUPAC3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCC(CC)O[Si](C)(C)C(C)(C)C)OCCCC/C=C\CC
InChIInChI=1S/C31H60O5Si/c1-9-12-14-16-18-20-25-34-30(35-26-21-19-17-15-13-10-2)23-22-29(32)33-27-24-28(11-3)36-37(7,8)31(4,5)6/h12-15,28,30H,9-11,16-27H2,1-8H3/b14-12-,15-13-
InChIKeyHFNUTCAWLHXZBL-DZDAAMPGSA-N
MW540.90 g/mol
LogP9.13
Rot. Bonds23

About 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (PubChem CID 174052591) has the molecular formula C31H60O5Si and a molecular weight of 540.90 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
PubChem CID174052591
Molecular FormulaC31H60O5Si
Molecular Weight540.90 g/mol
Exact Mass540.42
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCC(CC)O[Si](C)(C)C(C)(C)C)OCCCC/C=C\CC
InChIInChI=1S/C31H60O5Si/c1-9-12-14-16-18-20-25-34-30(35-26-21-19-17-15-13-10-2)23-22-29(32)33-27-24-28(11-3)36-37(7,8)31(4,5)6/h12-15,28,30H,9-11,16-27H2,1-8H3/b14-12-,15-13-
InChIKeyHFNUTCAWLHXZBL-DZDAAMPGSA-N
XLogP9.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.90
LogP ≤ 59.13
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (CID 174052591) is 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is CC/C=C\CCCCOC(CCC(=O)OCCC(CC)O[Si](C)(C)C(C)(C)C)OCCCC/C=C\CC.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The InChIKey is HFNUTCAWLHXZBL-DZDAAMPGSA-N. The full InChI is InChI=1S/C31H60O5Si/c1-9-12-14-16-18-20-25-34-30(35-26-21-19-17-15-13-10-2)23-22-29(32)33-27-24-28(11-3)36-37(7,8)31(4,5)6/h12-15,28,30H,9-11,16-27H2,1-8H3/b14-12-,15-13-.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate has a molecular weight of 540.90 g/mol, XLogP of 9.13, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 174052591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).