methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate

C29H60O4Si2 — CID 91452189

IUPACmethyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
SMILESCCCCCCCCCCC[C@H](C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C29H60O4Si2/c1-10-12-14-16-17-18-19-20-21-23-26(32-34(4,5)6)25-28(33-35(7,8)9)27(29(30)31-3)24-22-15-13-11-2/h25-27H,10-24H2,1-9H3/t26-,27?/m1/s1
InChIKeyZPLNOBKZFHEVGA-AVJYQCBHSA-N
MW528.97 g/mol
LogP9.62
Rot. Bonds22

About methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate

methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate (PubChem CID 91452189) has the molecular formula C29H60O4Si2 and a molecular weight of 528.97 g/mol. Its IUPAC name is methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate.

Molecular Properties

Compound Namemethyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
PubChem CID91452189
Molecular FormulaC29H60O4Si2
Molecular Weight528.97 g/mol
Exact Mass528.40
IUPAC Namemethyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
SMILESCCCCCCCCCCC[C@H](C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C29H60O4Si2/c1-10-12-14-16-17-18-19-20-21-23-26(32-34(4,5)6)25-28(33-35(7,8)9)27(29(30)31-3)24-22-15-13-11-2/h25-27H,10-24H2,1-9H3/t26-,27?/m1/s1
InChIKeyZPLNOBKZFHEVGA-AVJYQCBHSA-N
XLogP9.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Methyl (5Z,13E,15S)-9,11alpha,15-tris[(trimethylsilyl)oxy]prosta-5,8,13-trien-1-oate
CID 165340442
methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
CID 11408066
methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate
CID 15535396
Prosta-11,15-dien-1-oic acid, 7,9,13-tris[(trimethylsilyl)oxy], methyl ester
CID 5375250
methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate
CID 15535398
methyl (11R,12R,13E,15S,17R)-9-methyl-11,15-bis(tert-butyldimethylsiloxy)-17,20-dimethylprosta-8,13-dienoate
CID 15867794
methyl 6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-2-methylhexanoate
CID 18647285
methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoate
CID 57283765
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 59891874
butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
CID 69265491
butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
CID 69265919
methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
CID 69266490

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The IUPAC name of methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate (CID 91452189) is methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate.
What is the SMILES notation for methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The canonical SMILES for methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate is CCCCCCCCCCC[C@H](C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The InChIKey is ZPLNOBKZFHEVGA-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H60O4Si2/c1-10-12-14-16-17-18-19-20-21-23-26(32-34(4,5)6)25-28(33-35(7,8)9)27(29(30)31-3)24-22-15-13-11-2/h25-27H,10-24H2,1-9H3/t26-,27?/m1/s1.
What are the key properties of methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate has a molecular weight of 528.97 g/mol, XLogP of 9.62, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate is sourced from PubChem (CID 91452189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).