2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one

C22H38O3Si — CID 135016357

IUPAC2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one
SMILESCCCCC#C/C=C\C(CC(O)C1CCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-7-8-9-10-11-12-14-18(25-26(5,6)22(2,3)4)17-21(24)19-15-13-16-20(19)23/h12,14,18-19,21,24H,7-9,13,15-17H2,1-6H3/b14-12-
InChIKeyJZOUBYILJZDKRA-OWBHPGMISA-N
MW378.63 g/mol
LogP5.25
Rot. Bonds8

About 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one

2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one (PubChem CID 135016357) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one
PubChem CID135016357
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one
SMILESCCCCC#C/C=C\C(CC(O)C1CCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-7-8-9-10-11-12-14-18(25-26(5,6)22(2,3)4)17-21(24)19-15-13-16-20(19)23/h12,14,18-19,21,24H,7-9,13,15-17H2,1-6H3/b14-12-
InChIKeyJZOUBYILJZDKRA-OWBHPGMISA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one?
The IUPAC name of 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one (CID 135016357) is 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one.
What is the SMILES notation for 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one?
The canonical SMILES for 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one is CCCCC#C/C=C\C(CC(O)C1CCCC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one?
The InChIKey is JZOUBYILJZDKRA-OWBHPGMISA-N. The full InChI is InChI=1S/C22H38O3Si/c1-7-8-9-10-11-12-14-18(25-26(5,6)22(2,3)4)17-21(24)19-15-13-16-20(19)23/h12,14,18-19,21,24H,7-9,13,15-17H2,1-6H3/b14-12-.
What are the key properties of 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one?
2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one has a molecular weight of 378.63 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one is sourced from PubChem (CID 135016357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).