[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate

C38H60O4Si — CID 10919152

IUPAC[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
SMILESC=CCOCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H60O4Si/c1-6-8-9-10-11-12-13-14-15-16-17-18-25-30-37(39)42-34(32-40-31-7-2)33-41-43(38(3,4)5,35-26-21-19-22-27-35)36-28-23-20-24-29-36/h7,19-24,26-29,34H,2,6,8-18,25,30-33H2,1,3-5H3
InChIKeyUSNWTTKZEIWLPS-UHFFFAOYSA-N
MW608.98 g/mol
LogP9.16
Rot. Bonds24

About [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate

[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate (PubChem CID 10919152) has the molecular formula C38H60O4Si and a molecular weight of 608.98 g/mol. Its IUPAC name is [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
PubChem CID10919152
Molecular FormulaC38H60O4Si
Molecular Weight608.98 g/mol
Exact Mass608.43
IUPAC Name[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
SMILESC=CCOCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H60O4Si/c1-6-8-9-10-11-12-13-14-15-16-17-18-25-30-37(39)42-34(32-40-31-7-2)33-41-43(38(3,4)5,35-26-21-19-22-27-35)36-28-23-20-24-29-36/h7,19-24,26-29,34H,2,6,8-18,25,30-33H2,1,3-5H3
InChIKeyUSNWTTKZEIWLPS-UHFFFAOYSA-N
XLogP9.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.98
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
CID 20578345
methyl 12-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropoxy]dodecanoate
CID 10257143
[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate
CID 102211153
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-docosoxypropan-2-ol
CID 171529712
[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate
CID 171487369
[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
CID 171487419
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate
CID 172523169
tert-butyl-[(2S,6S)-2,6-dimethyltridecoxy]-diphenylsilane
CID 11634122
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol;(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol
CID 160880353
1,3-bis(trimethylsilyloxy)propan-2-yl pentadecanoate
CID 91751328
1,3-bis(trimethylsilyloxy)propan-2-yl decanoate
CID 552918

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate?
The IUPAC name of [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate (CID 10919152) is [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate?
The canonical SMILES for [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate is C=CCOCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate?
The InChIKey is USNWTTKZEIWLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O4Si/c1-6-8-9-10-11-12-13-14-15-16-17-18-25-30-37(39)42-34(32-40-31-7-2)33-41-43(38(3,4)5,35-26-21-19-22-27-35)36-28-23-20-24-29-36/h7,19-24,26-29,34H,2,6,8-18,25,30-33H2,1,3-5H3.
What are the key properties of [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate?
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate has a molecular weight of 608.98 g/mol, XLogP of 9.16, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 10919152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).