methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate

C27H46O4Si — CID 56621868

IUPACmethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCCCC=CC1C(O[Si](C)(C)C(C)(C)C)=CC(=O)C1=CCCCCCC(=O)OC
InChIInChI=1S/C27H46O4Si/c1-8-9-10-11-12-16-19-23-22(18-15-13-14-17-20-26(29)30-5)24(28)21-25(23)31-32(6,7)27(2,3)4/h16,18-19,21,23H,8-15,17,20H2,1-7H3
InChIKeyPOXRHNHGKRDQBY-UHFFFAOYSA-N
MW462.75 g/mol
LogP7.67
Rot. Bonds14

About methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate

methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 56621868) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
PubChem CID56621868
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Namemethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCCCC=CC1C(O[Si](C)(C)C(C)(C)C)=CC(=O)C1=CCCCCCC(=O)OC
InChIInChI=1S/C27H46O4Si/c1-8-9-10-11-12-16-19-23-22(18-15-13-14-17-20-26(29)30-5)24(28)21-25(23)31-32(6,7)27(2,3)4/h16,18-19,21,23H,8-15,17,20H2,1-7H3
InChIKeyPOXRHNHGKRDQBY-UHFFFAOYSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 57.67
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-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate (CID 56621868) is methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate is CCCCCCC=CC1C(O[Si](C)(C)C(C)(C)C)=CC(=O)C1=CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is POXRHNHGKRDQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-8-9-10-11-12-16-19-23-22(18-15-13-14-17-20-26(29)30-5)24(28)21-25(23)31-32(6,7)27(2,3)4/h16,18-19,21,23H,8-15,17,20H2,1-7H3.
What are the key properties of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 462.75 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 56621868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).