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

C30H62O4Si2 — CID 141020127

IUPACethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
SMILESCCCCCCCCCCCC(C=C(O[Si](C)(C)C)[C@@H](CCCCCC)C(=O)OCC)O[Si](C)(C)C
InChIInChI=1S/C30H62O4Si2/c1-10-13-15-17-18-19-20-21-22-24-27(33-35(4,5)6)26-29(34-36(7,8)9)28(30(31)32-12-3)25-23-16-14-11-2/h26-28H,10-25H2,1-9H3/t27?,28-/m1/s1
InChIKeyYHYANIKYZIYYHG-PLYLYKGUSA-N
MW542.99 g/mol
LogP10.01
Rot. Bonds23

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

ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate (PubChem CID 141020127) has the molecular formula C30H62O4Si2 and a molecular weight of 542.99 g/mol. Its IUPAC name is ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
PubChem CID141020127
Molecular FormulaC30H62O4Si2
Molecular Weight542.99 g/mol
Exact Mass542.42
IUPAC Nameethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
SMILESCCCCCCCCCCCC(C=C(O[Si](C)(C)C)[C@@H](CCCCCC)C(=O)OCC)O[Si](C)(C)C
InChIInChI=1S/C30H62O4Si2/c1-10-13-15-17-18-19-20-21-22-24-27(33-35(4,5)6)26-29(34-36(7,8)9)28(30(31)32-12-3)25-23-16-14-11-2/h26-28H,10-25H2,1-9H3/t27?,28-/m1/s1
InChIKeyYHYANIKYZIYYHG-PLYLYKGUSA-N
XLogP10.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 510.01
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
2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid
CID 11416998
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
Diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate
CID 19904702
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The IUPAC name of ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate (CID 141020127) is ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate.
What is the SMILES notation for ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The canonical SMILES for ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate is CCCCCCCCCCCC(C=C(O[Si](C)(C)C)[C@@H](CCCCCC)C(=O)OCC)O[Si](C)(C)C.
What is the InChIKey of ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The InChIKey is YHYANIKYZIYYHG-PLYLYKGUSA-N. The full InChI is InChI=1S/C30H62O4Si2/c1-10-13-15-17-18-19-20-21-22-24-27(33-35(4,5)6)26-29(34-36(7,8)9)28(30(31)32-12-3)25-23-16-14-11-2/h26-28H,10-25H2,1-9H3/t27?,28-/m1/s1.
What are the key properties of ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate has a molecular weight of 542.99 g/mol, XLogP of 10.01, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate is sourced from PubChem (CID 141020127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).