methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate

C27H50O4Si — CID 173457702

IUPACmethyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCCC(CC(O[SiH](C)C)C1=C(CCCCCCC(=O)OC)C(=O)CC1)C(C)(C)C
InChIInChI=1S/C27H50O4Si/c1-8-9-12-15-21(27(2,3)4)20-25(31-32(6)7)23-18-19-24(28)22(23)16-13-10-11-14-17-26(29)30-5/h21,25,32H,8-20H2,1-7H3
InChIKeyGMPNXIHKASIHFA-UHFFFAOYSA-N
MW466.78 g/mol
LogP7.16
Rot. Bonds16

About methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate

methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 173457702) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate
PubChem CID173457702
Molecular FormulaC27H50O4Si
Molecular Weight466.78 g/mol
Exact Mass466.35
IUPAC Namemethyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCCC(CC(O[SiH](C)C)C1=C(CCCCCCC(=O)OC)C(=O)CC1)C(C)(C)C
InChIInChI=1S/C27H50O4Si/c1-8-9-12-15-21(27(2,3)4)20-25(31-32(6)7)23-18-19-24(28)22(23)16-13-10-11-14-17-26(29)30-5/h21,25,32H,8-20H2,1-7H3
InChIKeyGMPNXIHKASIHFA-UHFFFAOYSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate (CID 173457702) is methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate is CCCCCC(CC(O[SiH](C)C)C1=C(CCCCCCC(=O)OC)C(=O)CC1)C(C)(C)C.
What is the InChIKey of methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is GMPNXIHKASIHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-8-9-12-15-21(27(2,3)4)20-25(31-32(6)7)23-18-19-24(28)22(23)16-13-10-11-14-17-26(29)30-5/h21,25,32H,8-20H2,1-7H3.
What are the key properties of methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate?
methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 466.78 g/mol, XLogP of 7.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 173457702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).