2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

C23H44O5Si — CID 23067013

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
SMILESC=CCCCC(C)C(O)C(C)C(=O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C23H44O5Si/c1-11-12-13-14-16(2)19(24)17(3)20(25)23(7,8)15-18(21(26)27)28-29(9,10)22(4,5)6/h11,16-19,24H,1,12-15H2,2-10H3,(H,26,27)
InChIKeyOMWXRFPVKVVPPP-UHFFFAOYSA-N
MW428.69 g/mol
LogP5.44
Rot. Bonds13

About 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (PubChem CID 23067013) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
PubChem CID23067013
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
SMILESC=CCCCC(C)C(O)C(C)C(=O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C23H44O5Si/c1-11-12-13-14-16(2)19(24)17(3)20(25)23(7,8)15-18(21(26)27)28-29(9,10)22(4,5)6/h11,16-19,24H,1,12-15H2,2-10H3,(H,26,27)
InChIKeyOMWXRFPVKVVPPP-UHFFFAOYSA-N
XLogP5.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
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 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (CID 23067013) is 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is C=CCCCC(C)C(O)C(C)C(=O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The InChIKey is OMWXRFPVKVVPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-11-12-13-14-16(2)19(24)17(3)20(25)23(7,8)15-18(21(26)27)28-29(9,10)22(4,5)6/h11,16-19,24H,1,12-15H2,2-10H3,(H,26,27).
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid has a molecular weight of 428.69 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is sourced from PubChem (CID 23067013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).