2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate

C60H116O9 — CID 165363783

IUPAC2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOCC(CC)(COCCOC(=O)CCCCCCCCCCCCCCC)COCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O9/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-57(61)67-51-48-64-54-60(8-4,55-65-49-52-68-58(62)46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-50-53-69-59(63)47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-56H2,1-4H3
InChIKeyKKXQURADVQFURR-UHFFFAOYSA-N
MW981.58 g/mol
LogP17.51
Rot. Bonds58

About 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate

2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate (PubChem CID 165363783) has the molecular formula C60H116O9 and a molecular weight of 981.58 g/mol. Its IUPAC name is 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate.

Molecular Properties

Compound Name2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
PubChem CID165363783
Molecular FormulaC60H116O9
Molecular Weight981.58 g/mol
Exact Mass980.86
IUPAC Name2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOCC(CC)(COCCOC(=O)CCCCCCCCCCCCCCC)COCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O9/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-57(61)67-51-48-64-54-60(8-4,55-65-49-52-68-58(62)46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-50-53-69-59(63)47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-56H2,1-4H3
InChIKeyKKXQURADVQFURR-UHFFFAOYSA-N
XLogP17.51
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds58
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.58
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
2-dodecoxyethyl octadecanoate
CID 23042460
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
2-pentoxyethyl hexadecanoate
CID 139604749

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate?
The IUPAC name of 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate (CID 165363783) is 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate.
What is the SMILES notation for 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate?
The canonical SMILES for 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCOCC(CC)(COCCOC(=O)CCCCCCCCCCCCCCC)COCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate?
The InChIKey is KKXQURADVQFURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116O9/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-57(61)67-51-48-64-54-60(8-4,55-65-49-52-68-58(62)46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-50-53-69-59(63)47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-56H2,1-4H3.
What are the key properties of 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate?
2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate has a molecular weight of 981.58 g/mol, XLogP of 17.51, 58 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate is sourced from PubChem (CID 165363783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).