methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate

C27H46O4Si — CID 173400558

IUPACmethyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCOC(=O)CCCCCC=C1C(=O)C=CC1C=CC(CCCCCO[SiH](C)C)C(C)(C)C
InChIInChI=1S/C27H46O4Si/c1-27(2,3)23(14-10-9-13-21-31-32(5)6)19-17-22-18-20-25(28)24(22)15-11-7-8-12-16-26(29)30-4/h15,17-20,22-23,32H,7-14,16,21H2,1-6H3
InChIKeyIIBOIIQEKKZCIP-UHFFFAOYSA-N
MW462.75 g/mol
LogP6.57
Rot. Bonds15

About methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate

methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 173400558) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate
PubChem CID173400558
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Namemethyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCOC(=O)CCCCCC=C1C(=O)C=CC1C=CC(CCCCCO[SiH](C)C)C(C)(C)C
InChIInChI=1S/C27H46O4Si/c1-27(2,3)23(14-10-9-13-21-31-32(5)6)19-17-22-18-20-25(28)24(22)15-11-7-8-12-16-26(29)30-4/h15,17-20,22-23,32H,7-14,16,21H2,1-6H3
InChIKeyIIBOIIQEKKZCIP-UHFFFAOYSA-N
XLogP6.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate (CID 173400558) is methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate is COC(=O)CCCCCC=C1C(=O)C=CC1C=CC(CCCCCO[SiH](C)C)C(C)(C)C.
What is the InChIKey of methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is IIBOIIQEKKZCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-27(2,3)23(14-10-9-13-21-31-32(5)6)19-17-22-18-20-25(28)24(22)15-11-7-8-12-16-26(29)30-4/h15,17-20,22-23,32H,7-14,16,21H2,1-6H3.
What are the key properties of methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate?
methyl 7-[2-(3-tert-butyl-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 462.75 g/mol, XLogP of 6.57, 15 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-8-dimethylsilyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 173400558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).