methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate

C19H32O4Si — CID 13427731

IUPACmethyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C/CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C19H32O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h7,9,13,16H,8,10-12,14H2,1-6H3/b9-7+
InChIKeyKMZNNYCERSPGGM-VQHVLOKHSA-N
MW352.55 g/mol
LogP4.57
Rot. Bonds8

About methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate

methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 13427731) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID13427731
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Namemethyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C/CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C19H32O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h7,9,13,16H,8,10-12,14H2,1-6H3/b9-7+
InChIKeyKMZNNYCERSPGGM-VQHVLOKHSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.57
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'}

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Related Compounds

(R)-Methyl 7-(3-((tert-butyldimethylsilyl)oxy)-5-oxocyclopent-1-en-1-yl)heptanoate
CID 11024659
methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
CID 23729629
3-Butyl-2-methyl-5-methylidene-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
CID 16046348
Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 10991861
methyl (Z)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate
CID 5468669
Prosta-5,8(12),13-trien-1-oic acid, 9-oxo-15-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (5Z,13E,15S)-
CID 91697008
methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 14731773
methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 70584921
methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-oxoheptanoate
CID 10384421
(R)-Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 10832001

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate (CID 13427731) is methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate is COC(=O)CCC/C=C/CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is KMZNNYCERSPGGM-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H32O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h7,9,13,16H,8,10-12,14H2,1-6H3/b9-7+.
What are the key properties of methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 352.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 13427731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).