methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate

C31H62O5Si3 — CID 5366583

IUPACmethyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate
SMILESCCCCCC(C)(/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C/C=C\CCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C31H62O5Si3/c1-13-14-19-23-31(2,36-39(10,11)12)24-22-27-26(20-17-15-16-18-21-30(32)33-3)28(34-37(4,5)6)25-29(27)35-38(7,8)9/h15,17,22,24,26-29H,13-14,16,18-21,23,25H2,1-12H3/b17-15-,24-22+
InChIKeyIFTWEWJEMOHVPM-XNYJDNTISA-N
MW599.09 g/mol
LogP9.10
Rot. Bonds18

About methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate (PubChem CID 5366583) has the molecular formula C31H62O5Si3 and a molecular weight of 599.09 g/mol. Its IUPAC name is methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate
PubChem CID5366583
Molecular FormulaC31H62O5Si3
Molecular Weight599.09 g/mol
Exact Mass598.39
IUPAC Namemethyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate
SMILESCCCCCC(C)(/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C/C=C\CCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C31H62O5Si3/c1-13-14-19-23-31(2,36-39(10,11)12)24-22-27-26(20-17-15-16-18-21-30(32)33-3)28(34-37(4,5)6)25-29(27)35-38(7,8)9/h15,17,22,24,26-29H,13-14,16,18-21,23,25H2,1-12H3/b17-15-,24-22+
InChIKeyIFTWEWJEMOHVPM-XNYJDNTISA-N
XLogP9.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 59.10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate (CID 5366583) is methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate is CCCCCC(C)(/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C/C=C\CCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?
The InChIKey is IFTWEWJEMOHVPM-XNYJDNTISA-N. The full InChI is InChI=1S/C31H62O5Si3/c1-13-14-19-23-31(2,36-39(10,11)12)24-22-27-26(20-17-15-16-18-21-30(32)33-3)28(34-37(4,5)6)25-29(27)35-38(7,8)9/h15,17,22,24,26-29H,13-14,16,18-21,23,25H2,1-12H3/b17-15-,24-22+.
What are the key properties of methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate has a molecular weight of 599.09 g/mol, XLogP of 9.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[2-[(E)-3-methyl-3-trimethylsilyloxyoct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 5366583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).