3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate

C34H68O4Si — CID 168962264

IUPAC3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H68O4Si/c1-8-10-17-23-31(24-18-11-9-2)28-30-37-33(36)27-21-14-12-13-19-25-32(35)26-20-15-16-22-29-38-39(6,7)34(3,4)5/h31H,8-30H2,1-7H3
InChIKeyBTQNWDAMDHNFHM-UHFFFAOYSA-N
MW569.00 g/mol
LogP10.97
Rot. Bonds27

About 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate

3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate (PubChem CID 168962264) has the molecular formula C34H68O4Si and a molecular weight of 569.00 g/mol. Its IUPAC name is 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate.

Molecular Properties

Compound Name3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate
PubChem CID168962264
Molecular FormulaC34H68O4Si
Molecular Weight569.00 g/mol
Exact Mass568.49
IUPAC Name3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H68O4Si/c1-8-10-17-23-31(24-18-11-9-2)28-30-37-33(36)27-21-14-12-13-19-25-32(35)26-20-15-16-22-29-38-39(6,7)34(3,4)5/h31H,8-30H2,1-7H3
InChIKeyBTQNWDAMDHNFHM-UHFFFAOYSA-N
XLogP10.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.00
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate?
The IUPAC name of 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate (CID 168962264) is 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate.
What is the SMILES notation for 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate?
The canonical SMILES for 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate?
The InChIKey is BTQNWDAMDHNFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O4Si/c1-8-10-17-23-31(24-18-11-9-2)28-30-37-33(36)27-21-14-12-13-19-25-32(35)26-20-15-16-22-29-38-39(6,7)34(3,4)5/h31H,8-30H2,1-7H3.
What are the key properties of 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate?
3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate has a molecular weight of 569.00 g/mol, XLogP of 10.97, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoate is sourced from PubChem (CID 168962264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).