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

C30H62O4Si2 — CID 174447187

IUPACethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
SMILESCCCCCCCCCCCC(C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OCC)O[Si](C)(C)C
InChIInChI=1S/C30H62O4Si2/c1-10-13-15-17-18-19-20-21-22-24-27(33-35(4,5)6)26-29(34-36(7,8)9)28(30(31)32-12-3)25-23-16-14-11-2/h26-28H,10-25H2,1-9H3
InChIKeyYHYANIKYZIYYHG-UHFFFAOYSA-N
MW542.99 g/mol
LogP10.01
Rot. Bonds23

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

ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate (PubChem CID 174447187) has the molecular formula C30H62O4Si2 and a molecular weight of 542.99 g/mol. Its IUPAC name is ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate.

Molecular Properties

Compound Nameethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
PubChem CID174447187
Molecular FormulaC30H62O4Si2
Molecular Weight542.99 g/mol
Exact Mass542.42
IUPAC Nameethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
SMILESCCCCCCCCCCCC(C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OCC)O[Si](C)(C)C
InChIInChI=1S/C30H62O4Si2/c1-10-13-15-17-18-19-20-21-22-24-27(33-35(4,5)6)26-29(34-36(7,8)9)28(30(31)32-12-3)25-23-16-14-11-2/h26-28H,10-25H2,1-9H3
InChIKeyYHYANIKYZIYYHG-UHFFFAOYSA-N
XLogP10.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 510.01
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 ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The IUPAC name of ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate (CID 174447187) is ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate.
What is the SMILES notation for ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The canonical SMILES for ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate is CCCCCCCCCCCC(C=C(O[Si](C)(C)C)C(CCCCCC)C(=O)OCC)O[Si](C)(C)C.
What is the InChIKey of ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
The InChIKey is YHYANIKYZIYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O4Si2/c1-10-13-15-17-18-19-20-21-22-24-27(33-35(4,5)6)26-29(34-36(7,8)9)28(30(31)32-12-3)25-23-16-14-11-2/h26-28H,10-25H2,1-9H3.
What are the key properties of ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate?
ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate has a molecular weight of 542.99 g/mol, XLogP of 10.01, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate is sourced from PubChem (CID 174447187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).