4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate

C43H52O8 — CID 163583423

IUPAC4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate
SMILESCC(CCC(=O)OCOC(=O)CCC(C)(OCCc1ccccc1)OCCc1ccccc1)(OCCc1ccccc1)OCCc1ccccc1
InChIInChI=1S/C43H52O8/c1-42(48-31-25-36-15-7-3-8-16-36,49-32-26-37-17-9-4-10-18-37)29-23-40(44)46-35-47-41(45)24-30-43(2,50-33-27-38-19-11-5-12-20-38)51-34-28-39-21-13-6-14-22-39/h3-22H,23-35H2,1-2H3
InChIKeyGJMKRNHDZCOXQX-UHFFFAOYSA-N
MW696.88 g/mol
LogP8.06
Rot. Bonds24

About 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate

4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate (PubChem CID 163583423) has the molecular formula C43H52O8 and a molecular weight of 696.88 g/mol. Its IUPAC name is 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate.

Molecular Properties

Compound Name4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate
PubChem CID163583423
Molecular FormulaC43H52O8
Molecular Weight696.88 g/mol
Exact Mass696.37
IUPAC Name4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate
SMILESCC(CCC(=O)OCOC(=O)CCC(C)(OCCc1ccccc1)OCCc1ccccc1)(OCCc1ccccc1)OCCc1ccccc1
InChIInChI=1S/C43H52O8/c1-42(48-31-25-36-15-7-3-8-16-36,49-32-26-37-17-9-4-10-18-37)29-23-40(44)46-35-47-41(45)24-30-43(2,50-33-27-38-19-11-5-12-20-38)51-34-28-39-21-13-6-14-22-39/h3-22H,23-35H2,1-2H3
InChIKeyGJMKRNHDZCOXQX-UHFFFAOYSA-N
XLogP8.06
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(2-phenylethoxy)butanoic acid
CID 114992375
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-phenylethyl 4-methylpentanoate
CID 69256004
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
CID 162120236
ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate
CID 52937298
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
CID 173371291
CID 173371291
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
CID 71092180

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate?
The IUPAC name of 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate (CID 163583423) is 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate.
What is the SMILES notation for 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate?
The canonical SMILES for 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate is CC(CCC(=O)OCOC(=O)CCC(C)(OCCc1ccccc1)OCCc1ccccc1)(OCCc1ccccc1)OCCc1ccccc1.
What is the InChIKey of 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate?
The InChIKey is GJMKRNHDZCOXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52O8/c1-42(48-31-25-36-15-7-3-8-16-36,49-32-26-37-17-9-4-10-18-37)29-23-40(44)46-35-47-41(45)24-30-43(2,50-33-27-38-19-11-5-12-20-38)51-34-28-39-21-13-6-14-22-39/h3-22H,23-35H2,1-2H3.
What are the key properties of 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate?
4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate has a molecular weight of 696.88 g/mol, XLogP of 8.06, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-phenylethoxy)pentanoyloxymethyl 4,4-bis(2-phenylethoxy)pentanoate is sourced from PubChem (CID 163583423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).