3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid

C40H80O3Si — CID 54343034

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H80O3Si/c1-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38(43-44(6,7)40(3,4)5)37(39(41)42)35-33-31-29-27-25-21-19-17-15-13-11-9-2/h22-23,37-38H,8-21,24-36H2,1-7H3,(H,41,42)
InChIKeyUAHSDROJNQMCSH-UHFFFAOYSA-N
MW637.16 g/mol
LogP14.21
Rot. Bonds32

About 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid

3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid (PubChem CID 54343034) has the molecular formula C40H80O3Si and a molecular weight of 637.16 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
PubChem CID54343034
Molecular FormulaC40H80O3Si
Molecular Weight637.16 g/mol
Exact Mass636.59
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H80O3Si/c1-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38(43-44(6,7)40(3,4)5)37(39(41)42)35-33-31-29-27-25-21-19-17-15-13-11-9-2/h22-23,37-38H,8-21,24-36H2,1-7H3,(H,41,42)
InChIKeyUAHSDROJNQMCSH-UHFFFAOYSA-N
XLogP14.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate
CID 91972297
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid
CID 91972298
(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid
CID 124202359
(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
CID 162892808
(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid
CID 163000852
(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid
CID 163193423
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoic acid
CID 89570911
(2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid
CID 91125272
alpha-Semegma mycolic acid
CID 5282276
(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
CID 45480554
(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid
CID 45480618
2-eicosyl-3-hydroxy-tritriaconta-16Z-enoic acid
CID 138454167

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid (CID 54343034) is 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid is CCCCCCCCC=CCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid?
The InChIKey is UAHSDROJNQMCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O3Si/c1-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38(43-44(6,7)40(3,4)5)37(39(41)42)35-33-31-29-27-25-21-19-17-15-13-11-9-2/h22-23,37-38H,8-21,24-36H2,1-7H3,(H,41,42).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid has a molecular weight of 637.16 g/mol, XLogP of 14.21, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid is sourced from PubChem (CID 54343034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).