ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate

C28H50O4Si — CID 70604460

IUPACethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCC1(C(CC[C@H]2CCC(=O)[C@@H]2CCCCC=CC(=O)OCC)O[Si](C)(C)C)CCC1
InChIInChI=1S/C28H50O4Si/c1-6-8-20-28(21-13-22-28)26(32-33(3,4)5)19-17-23-16-18-25(29)24(23)14-11-9-10-12-15-27(30)31-7-2/h12,15,23-24,26H,6-11,13-14,16-22H2,1-5H3/t23-,24-,26?/m1/s1
InChIKeyGTSUZYUDDOMRGF-LBHOTPKDSA-N
MW478.79 g/mol
LogP7.62
Rot. Bonds16

About ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate

ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate (PubChem CID 70604460) has the molecular formula C28H50O4Si and a molecular weight of 478.79 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate
PubChem CID70604460
Molecular FormulaC28H50O4Si
Molecular Weight478.79 g/mol
Exact Mass478.35
IUPAC Nameethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCC1(C(CC[C@H]2CCC(=O)[C@@H]2CCCCC=CC(=O)OCC)O[Si](C)(C)C)CCC1
InChIInChI=1S/C28H50O4Si/c1-6-8-20-28(21-13-22-28)26(32-33(3,4)5)19-17-23-16-18-25(29)24(23)14-11-9-10-12-15-27(30)31-7-2/h12,15,23-24,26H,6-11,13-14,16-22H2,1-5H3/t23-,24-,26?/m1/s1
InChIKeyGTSUZYUDDOMRGF-LBHOTPKDSA-N
XLogP7.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 57.62
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate (CID 70604460) is ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate is CCCCC1(C(CC[C@H]2CCC(=O)[C@@H]2CCCCC=CC(=O)OCC)O[Si](C)(C)C)CCC1.
What is the InChIKey of ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is GTSUZYUDDOMRGF-LBHOTPKDSA-N. The full InChI is InChI=1S/C28H50O4Si/c1-6-8-20-28(21-13-22-28)26(32-33(3,4)5)19-17-23-16-18-25(29)24(23)14-11-9-10-12-15-27(30)31-7-2/h12,15,23-24,26H,6-11,13-14,16-22H2,1-5H3/t23-,24-,26?/m1/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate?
ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 478.79 g/mol, XLogP of 7.62, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 70604460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).