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

C40H80O3Si — CID 15015793

IUPAC(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(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)/b23-22+
InChIKeyUAHSDROJNQMCSH-GHVJWSGMSA-N
MW637.16 g/mol
LogP14.21
Rot. Bonds32

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

(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid (PubChem CID 15015793) has the molecular formula C40H80O3Si and a molecular weight of 637.16 g/mol. Its IUPAC name is (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid.

Molecular Properties

Compound Name(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
PubChem CID15015793
Molecular FormulaC40H80O3Si
Molecular Weight637.16 g/mol
Exact Mass636.59
IUPAC Name(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(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)/b23-22+
InChIKeyUAHSDROJNQMCSH-GHVJWSGMSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid?
The IUPAC name of (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid (CID 15015793) is (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid.
What is the SMILES notation for (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid?
The canonical SMILES for (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid is CCCCCCCC/C=C/CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid?
The InChIKey is UAHSDROJNQMCSH-GHVJWSGMSA-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)/b23-22+.
What are the key properties of (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid?
(E)-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 (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid is sourced from PubChem (CID 15015793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).