(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid

C21H42O3Si — CID 91520017

IUPAC(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid
SMILESCC(C)C=C[C@@H](CCCO[Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)O
InChIInChI=1S/C21H42O3Si/c1-16(2)12-13-18(19(20(22)23)15-17(3)4)11-10-14-24-25(8,9)21(5,6)7/h12-13,16-19H,10-11,14-15H2,1-9H3,(H,22,23)/t18-,19?/m1/s1
InChIKeyZPGYGMNEEJYLJN-MRTLOADZSA-N
MW370.65 g/mol
LogP6.36
Rot. Bonds11

About (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid

(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid (PubChem CID 91520017) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid
PubChem CID91520017
Molecular FormulaC21H42O3Si
Molecular Weight370.65 g/mol
Exact Mass370.29
IUPAC Name(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid
SMILESCC(C)C=C[C@@H](CCCO[Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)O
InChIInChI=1S/C21H42O3Si/c1-16(2)12-13-18(19(20(22)23)15-17(3)4)11-10-14-24-25(8,9)21(5,6)7/h12-13,16-19H,10-11,14-15H2,1-9H3,(H,22,23)/t18-,19?/m1/s1
InChIKeyZPGYGMNEEJYLJN-MRTLOADZSA-N
XLogP6.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 56.36
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 (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?
The IUPAC name of (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid (CID 91520017) is (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid.
What is the SMILES notation for (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?
The canonical SMILES for (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid is CC(C)C=C[C@@H](CCCO[Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)O.
What is the InChIKey of (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?
The InChIKey is ZPGYGMNEEJYLJN-MRTLOADZSA-N. The full InChI is InChI=1S/C21H42O3Si/c1-16(2)12-13-18(19(20(22)23)15-17(3)4)11-10-14-24-25(8,9)21(5,6)7/h12-13,16-19H,10-11,14-15H2,1-9H3,(H,22,23)/t18-,19?/m1/s1.
What are the key properties of (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?
(2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid has a molecular weight of 370.65 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid is sourced from PubChem (CID 91520017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).