3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid

C21H40N2O5Si — CID 101276852

IUPAC3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid
SMILESCCCCC/C(CC[C@H]1[C@H](O[Si](C)(C)C)C/C(=N/OC)[C@@H]1CCC(=O)O)=N/OC
InChIInChI=1S/C21H40N2O5Si/c1-7-8-9-10-16(22-26-2)11-12-18-17(13-14-21(24)25)19(23-27-3)15-20(18)28-29(4,5)6/h17-18,20H,7-15H2,1-6H3,(H,24,25)/b22-16-,23-19-/t17-,18-,20-/m1/s1
InChIKeyXSVLHBWLAKQNFX-KRNHXPDCSA-N
MW428.65 g/mol
LogP5.07
Rot. Bonds14

About 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid

3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid (PubChem CID 101276852) has the molecular formula C21H40N2O5Si and a molecular weight of 428.65 g/mol. Its IUPAC name is 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid
PubChem CID101276852
Molecular FormulaC21H40N2O5Si
Molecular Weight428.65 g/mol
Exact Mass428.27
IUPAC Name3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid
SMILESCCCCC/C(CC[C@H]1[C@H](O[Si](C)(C)C)C/C(=N/OC)[C@@H]1CCC(=O)O)=N/OC
InChIInChI=1S/C21H40N2O5Si/c1-7-8-9-10-16(22-26-2)11-12-18-17(13-14-21(24)25)19(23-27-3)15-20(18)28-29(4,5)6/h17-18,20H,7-15H2,1-6H3,(H,24,25)/b22-16-,23-19-/t17-,18-,20-/m1/s1
InChIKeyXSVLHBWLAKQNFX-KRNHXPDCSA-N
XLogP5.07
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trimethylsilyl (E)-7-[(1R,2R,3R,5E)-5-methoxyimino-2-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3-trimethylsilyloxycyclopentyl]hept-5-enoate
CID 91749040
2-methoxyiminoheptanoic acid
CID 173316139
2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid
CID 139309073
methoxymethane;octanoic acid
CID 87217062
alumane;tridecanoic acid
CID 174847518
butanoic acid;octakis(hexane)
CID 173316169
butanoic acid;hexane
CID 173374540
hexanoic acid;oxirane
CID 159231946
butanoic acid;heptanoic acid
CID 88628383
hexadecanoic acid;molecular hydrogen;hydrochloride
CID 173258662
butanoic acid;tetradecanoic acid
CID 157185085
decanedioic acid;dodecane
CID 159822517

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid?
The IUPAC name of 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid (CID 101276852) is 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid?
The canonical SMILES for 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid is CCCCC/C(CC[C@H]1[C@H](O[Si](C)(C)C)C/C(=N/OC)[C@@H]1CCC(=O)O)=N/OC.
What is the InChIKey of 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid?
The InChIKey is XSVLHBWLAKQNFX-KRNHXPDCSA-N. The full InChI is InChI=1S/C21H40N2O5Si/c1-7-8-9-10-16(22-26-2)11-12-18-17(13-14-21(24)25)19(23-27-3)15-20(18)28-29(4,5)6/h17-18,20H,7-15H2,1-6H3,(H,24,25)/b22-16-,23-19-/t17-,18-,20-/m1/s1.
What are the key properties of 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid?
3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid has a molecular weight of 428.65 g/mol, XLogP of 5.07, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R,5Z)-5-methoxyimino-2-[(3Z)-3-methoxyiminooctyl]-3-trimethylsilyloxycyclopentyl]propanoic acid is sourced from PubChem (CID 101276852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).