trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate

C31H57NO4Si2 — CID 91752970

IUPACtrimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC[C@@](C)(/C=C/[C@H]1C=CC(=NOCCCC)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C31H57NO4Si2/c1-10-12-18-24-31(3,36-38(7,8)9)25-23-27-21-22-29(32-34-26-13-11-2)28(27)19-16-14-15-17-20-30(33)35-37(4,5)6/h14,16,21-23,25,27-28H,10-13,15,17-20,24,26H2,1-9H3/b16-14-,25-23+,32-29?/t27-,28-,31+/m1/s1
InChIKeyPFHNSQOPBICNCF-LBHHZVPWSA-N
MW563.97 g/mol
LogP9.20
Rot. Bonds19

About trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate

trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 91752970) has the molecular formula C31H57NO4Si2 and a molecular weight of 563.97 g/mol. Its IUPAC name is trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Nametrimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate
PubChem CID91752970
Molecular FormulaC31H57NO4Si2
Molecular Weight563.97 g/mol
Exact Mass563.38
IUPAC Nametrimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC[C@@](C)(/C=C/[C@H]1C=CC(=NOCCCC)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C31H57NO4Si2/c1-10-12-18-24-31(3,36-38(7,8)9)25-23-27-21-22-29(32-34-26-13-11-2)28(27)19-16-14-15-17-20-30(33)35-37(4,5)6/h14,16,21-23,25,27-28H,10-13,15,17-20,24,26H2,1-9H3/b16-14-,25-23+,32-29?/t27-,28-,31+/m1/s1
InChIKeyPFHNSQOPBICNCF-LBHHZVPWSA-N
XLogP9.20
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

trimethylsilyl (Z)-7-[(1R,2E,5R)-2-ethoxyimino-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate
CID 91752989
trimethylsilyl (E)-7-[(1R,2R,3R,5E)-5-ethoxyimino-2-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3-trimethylsilyloxycyclopentyl]hept-5-enoate
CID 91749039
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
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
trimethylsilyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 5366427
trimethylsilyl (E)-octadec-11-enoate
CID 5366419
trimethylsilyl (13Z,16Z)-docosa-13,16-dienoate
CID 91696446
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57031114
(Z)-7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70583931
trimethylsilyl icosanoate
CID 521648
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate (CID 91752970) is trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate is CCCCC[C@@](C)(/C=C/[C@H]1C=CC(=NOCCCC)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is PFHNSQOPBICNCF-LBHHZVPWSA-N. The full InChI is InChI=1S/C31H57NO4Si2/c1-10-12-18-24-31(3,36-38(7,8)9)25-23-27-21-22-29(32-34-26-13-11-2)28(27)19-16-14-15-17-20-30(33)35-37(4,5)6/h14,16,21-23,25,27-28H,10-13,15,17-20,24,26H2,1-9H3/b16-14-,25-23+,32-29?/t27-,28-,31+/m1/s1.
What are the key properties of trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate?
trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 563.97 g/mol, XLogP of 9.20, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (Z)-7-[(1R,5R)-2-butoxyimino-5-[(E,3S)-3-methyl-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 91752970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).