[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate

C38H78O5Si3 — CID 44604461

IUPAC[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@@H](C=C)C[C@@H](C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H78O5Si3/c1-19-22-23-24-25-27-32(41-44(13,14)36(4,5)6)29-34(43-46(17,18)38(10,11)12)30-33(42-45(15,16)37(7,8)9)28-31(21-3)40-35(39)26-20-2/h20-21,31-34H,2-3,19,22-30H2,1,4-18H3/t31-,32+,33-,34+/m0/s1
InChIKeyCHSUXOKLPQYACT-GJZXTFMBSA-N
MW699.29 g/mol
LogP12.36
Rot. Bonds22

About [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate

[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate (PubChem CID 44604461) has the molecular formula C38H78O5Si3 and a molecular weight of 699.29 g/mol. Its IUPAC name is [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate.

Molecular Properties

Compound Name[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate
PubChem CID44604461
Molecular FormulaC38H78O5Si3
Molecular Weight699.29 g/mol
Exact Mass698.52
IUPAC Name[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@@H](C=C)C[C@@H](C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H78O5Si3/c1-19-22-23-24-25-27-32(41-44(13,14)36(4,5)6)29-34(43-46(17,18)38(10,11)12)30-33(42-45(15,16)37(7,8)9)28-31(21-3)40-35(39)26-20-2/h20-21,31-34H,2-3,19,22-30H2,1,4-18H3/t31-,32+,33-,34+/m0/s1
InChIKeyCHSUXOKLPQYACT-GJZXTFMBSA-N
XLogP12.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.29
LogP ≤ 512.36
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,6R,8S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]non-1-en-4-yl] prop-2-enoate
CID 11619466
[(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 56594146
(S)-8-((tert-butyldimethylsilyl)oxy)oct-1-en-4-yl acrylate
CID 145865225
3-[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 11049545
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 57016053
[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916205
(2S)-2-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one
CID 11181901
[(4R,6R,8S,11R)-6,8,11-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate
CID 11193681
[(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate
CID 11228173
(2R)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one
CID 11239746
(2S)-2-[(2R,4S,7S)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one
CID 11251314
[(4S,6R,8S,11S)-6,8,11-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate
CID 11274395

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate?
The IUPAC name of [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate (CID 44604461) is [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate.
What is the SMILES notation for [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate?
The canonical SMILES for [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate is C=CCC(=O)O[C@@H](C=C)C[C@@H](C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate?
The InChIKey is CHSUXOKLPQYACT-GJZXTFMBSA-N. The full InChI is InChI=1S/C38H78O5Si3/c1-19-22-23-24-25-27-32(41-44(13,14)36(4,5)6)29-34(43-46(17,18)38(10,11)12)30-33(42-45(15,16)37(7,8)9)28-31(21-3)40-35(39)26-20-2/h20-21,31-34H,2-3,19,22-30H2,1,4-18H3/t31-,32+,33-,34+/m0/s1.
What are the key properties of [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate?
[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate has a molecular weight of 699.29 g/mol, XLogP of 12.36, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate is sourced from PubChem (CID 44604461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).