3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate

C40H82O3Si — CID 142613820

IUPAC3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H82O3Si/c1-9-12-15-16-17-18-21-26-31-38(36-43-44(7,8)40(4,5)6)32-27-22-19-20-23-28-33-39(41)42-35-34-37(29-24-13-10-2)30-25-14-11-3/h37-38H,9-36H2,1-8H3
InChIKeyKVZDRYSRYFEZBX-UHFFFAOYSA-N
MW639.18 g/mol
LogP13.99
Rot. Bonds32

About 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate

3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate (PubChem CID 142613820) has the molecular formula C40H82O3Si and a molecular weight of 639.18 g/mol. Its IUPAC name is 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate.

Molecular Properties

Compound Name3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
PubChem CID142613820
Molecular FormulaC40H82O3Si
Molecular Weight639.18 g/mol
Exact Mass638.60
IUPAC Name3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H82O3Si/c1-9-12-15-16-17-18-21-26-31-38(36-43-44(7,8)40(4,5)6)32-27-22-19-20-23-28-33-39(41)42-35-34-37(29-24-13-10-2)30-25-14-11-3/h37-38H,9-36H2,1-8H3
InChIKeyKVZDRYSRYFEZBX-UHFFFAOYSA-N
XLogP13.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.18
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate?
The IUPAC name of 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate (CID 142613820) is 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate.
What is the SMILES notation for 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate?
The canonical SMILES for 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate is CCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate?
The InChIKey is KVZDRYSRYFEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O3Si/c1-9-12-15-16-17-18-21-26-31-38(36-43-44(7,8)40(4,5)6)32-27-22-19-20-23-28-33-39(41)42-35-34-37(29-24-13-10-2)30-25-14-11-3/h37-38H,9-36H2,1-8H3.
What are the key properties of 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate?
3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate has a molecular weight of 639.18 g/mol, XLogP of 13.99, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate is sourced from PubChem (CID 142613820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).