(5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid

C28H52O5Si — CID 67706617

IUPAC(5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid
SMILESCCCCC[C@@H](/C=C/CCC/C=C\CCC(C(=O)O)C1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O5Si/c1-9-10-16-19-23(33-34(7,8)27(2,3)4)20-17-14-12-11-13-15-18-21-24(26(29)30)25-22-31-28(5,6)32-25/h13,15,17,20,23-25H,9-12,14,16,18-19,21-22H2,1-8H3,(H,29,30)/b15-13-,20-17+/t23-,24?,25?/m0/s1
InChIKeyXNBZQGAMUMKRSU-KHQONCPDSA-N
MW496.81 g/mol
LogP7.87
Rot. Bonds16

About (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid

(5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid (PubChem CID 67706617) has the molecular formula C28H52O5Si and a molecular weight of 496.81 g/mol. Its IUPAC name is (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid.

Molecular Properties

Compound Name(5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid
PubChem CID67706617
Molecular FormulaC28H52O5Si
Molecular Weight496.81 g/mol
Exact Mass496.36
IUPAC Name(5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid
SMILESCCCCC[C@@H](/C=C/CCC/C=C\CCC(C(=O)O)C1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O5Si/c1-9-10-16-19-23(33-34(7,8)27(2,3)4)20-17-14-12-11-13-15-18-21-24(26(29)30)25-22-31-28(5,6)32-25/h13,15,17,20,23-25H,9-12,14,16,18-19,21-22H2,1-8H3,(H,29,30)/b15-13-,20-17+/t23-,24?,25?/m0/s1
InChIKeyXNBZQGAMUMKRSU-KHQONCPDSA-N
XLogP7.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.81
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid?
The IUPAC name of (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid (CID 67706617) is (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid.
What is the SMILES notation for (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid?
The canonical SMILES for (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid is CCCCC[C@@H](/C=C/CCC/C=C\CCC(C(=O)O)C1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid?
The InChIKey is XNBZQGAMUMKRSU-KHQONCPDSA-N. The full InChI is InChI=1S/C28H52O5Si/c1-9-10-16-19-23(33-34(7,8)27(2,3)4)20-17-14-12-11-13-15-18-21-24(26(29)30)25-22-31-28(5,6)32-25/h13,15,17,20,23-25H,9-12,14,16,18-19,21-22H2,1-8H3,(H,29,30)/b15-13-,20-17+/t23-,24?,25?/m0/s1.
What are the key properties of (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid?
(5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid has a molecular weight of 496.81 g/mol, XLogP of 7.87, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid is sourced from PubChem (CID 67706617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).