(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid

C21H38O3Si — CID 21242345

IUPAC(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-16(2)19(24-25(8,9)21(5,6)7)14-13-17(3)11-10-12-18(4)15-20(22)23/h11,15,19H,1,10,12-14H2,2-9H3,(H,22,23)/b17-11+,18-15+
InChIKeySWCSFERANRBBIA-OVHYJKADSA-N
MW366.62 g/mol
LogP6.49
Rot. Bonds10

About (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid

(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid (PubChem CID 21242345) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid.

Molecular Properties

Compound Name(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid
PubChem CID21242345
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-16(2)19(24-25(8,9)21(5,6)7)14-13-17(3)11-10-12-18(4)15-20(22)23/h11,15,19H,1,10,12-14H2,2-9H3,(H,22,23)/b17-11+,18-15+
InChIKeySWCSFERANRBBIA-OVHYJKADSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid?
The IUPAC name of (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid (CID 21242345) is (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid.
What is the SMILES notation for (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid?
The canonical SMILES for (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid is C=C(C)C(CC/C(C)=C/CC/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid?
The InChIKey is SWCSFERANRBBIA-OVHYJKADSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-16(2)19(24-25(8,9)21(5,6)7)14-13-17(3)11-10-12-18(4)15-20(22)23/h11,15,19H,1,10,12-14H2,2-9H3,(H,22,23)/b17-11+,18-15+.
What are the key properties of (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid?
(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid has a molecular weight of 366.62 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoic acid is sourced from PubChem (CID 21242345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).