methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate

C29H60O4Si2 — CID 72959280

IUPACmethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
SMILESCCCCCCCCCCCC(C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C29H60O4Si2/c1-10-12-14-16-17-18-19-20-21-23-26(32-34(4,5)6)25-28(33-35(7,8)9)27(29(30)31-3)24-22-15-13-11-2/h25-27H,10-24H2,1-9H3
InChIKeyZPLNOBKZFHEVGA-UHFFFAOYSA-N
MW528.97 g/mol
LogP9.62
Rot. Bonds22

About methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate

methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate (PubChem CID 72959280) has the molecular formula C29H60O4Si2 and a molecular weight of 528.97 g/mol. Its IUPAC name is methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate.

Molecular Properties

Compound Namemethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
PubChem CID72959280
Molecular FormulaC29H60O4Si2
Molecular Weight528.97 g/mol
Exact Mass528.40
IUPAC Namemethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
SMILESCCCCCCCCCCCC(C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C29H60O4Si2/c1-10-12-14-16-17-18-19-20-21-23-26(32-34(4,5)6)25-28(33-35(7,8)9)27(29(30)31-3)24-22-15-13-11-2/h25-27H,10-24H2,1-9H3
InChIKeyZPLNOBKZFHEVGA-UHFFFAOYSA-N
XLogP9.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The IUPAC name of methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate (CID 72959280) is methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate.
What is the SMILES notation for methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The canonical SMILES for methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate is CCCCCCCCCCCC(C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The InChIKey is ZPLNOBKZFHEVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O4Si2/c1-10-12-14-16-17-18-19-20-21-23-26(32-34(4,5)6)25-28(33-35(7,8)9)27(29(30)31-3)24-22-15-13-11-2/h25-27H,10-24H2,1-9H3.
What are the key properties of methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate has a molecular weight of 528.97 g/mol, XLogP of 9.62, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate is sourced from PubChem (CID 72959280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).