methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate

C22H40O3Si — CID 101083436

IUPACmethyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1CCC[C@H]1/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-22(2,3)26(5,6)25-18-12-16-20-15-11-14-19(20)13-9-7-8-10-17-21(23)24-4/h7,9,12,16,19-20H,8,10-11,13-15,17-18H2,1-6H3/b9-7-,16-12+/t19-,20-/m0/s1
InChIKeyZTXIOYLKVSCHSG-BIBWSORFSA-N
MW380.65 g/mol
LogP6.27
Rot. Bonds10

About methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 101083436) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID101083436
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Namemethyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1CCC[C@H]1/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-22(2,3)26(5,6)25-18-12-16-20-15-11-14-19(20)13-9-7-8-10-17-21(23)24-4/h7,9,12,16,19-20H,8,10-11,13-15,17-18H2,1-6H3/b9-7-,16-12+/t19-,20-/m0/s1
InChIKeyZTXIOYLKVSCHSG-BIBWSORFSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate (CID 101083436) is methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1CCC[C@H]1/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is ZTXIOYLKVSCHSG-BIBWSORFSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-22(2,3)26(5,6)25-18-12-16-20-15-11-14-19(20)13-9-7-8-10-17-21(23)24-4/h7,9,12,16,19-20H,8,10-11,13-15,17-18H2,1-6H3/b9-7-,16-12+/t19-,20-/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 380.65 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 101083436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).