methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate

C23H42O4Si — CID 102323671

IUPACmethyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate
SMILESC=CCCC(C)(CC(C(=O)CCCC(=C)C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O4Si/c1-11-12-16-23(7,27-28(9,10)22(4,5)6)17-19(21(25)26-8)20(24)15-13-14-18(2)3/h11,19H,1-2,12-17H2,3-10H3
InChIKeyFWKJNPXMYOWENX-UHFFFAOYSA-N
MW410.67 g/mol
LogP6.23
Rot. Bonds13

About methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate

methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate (PubChem CID 102323671) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate
PubChem CID102323671
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Namemethyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate
SMILESC=CCCC(C)(CC(C(=O)CCCC(=C)C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O4Si/c1-11-12-16-23(7,27-28(9,10)22(4,5)6)17-19(21(25)26-8)20(24)15-13-14-18(2)3/h11,19H,1-2,12-17H2,3-10H3
InChIKeyFWKJNPXMYOWENX-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate?
The IUPAC name of methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate (CID 102323671) is methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate.
What is the SMILES notation for methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate?
The canonical SMILES for methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate is C=CCCC(C)(CC(C(=O)CCCC(=C)C)C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate?
The InChIKey is FWKJNPXMYOWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-11-12-16-23(7,27-28(9,10)22(4,5)6)17-19(21(25)26-8)20(24)15-13-14-18(2)3/h11,19H,1-2,12-17H2,3-10H3.
What are the key properties of methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate?
methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate has a molecular weight of 410.67 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enyl]-7-methyl-3-oxooct-7-enoate is sourced from PubChem (CID 102323671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).