bis[2,4-di(nonyl)phenyl] carbonate

C49H82O3 — CID 141039917

IUPACbis[2,4-di(nonyl)phenyl] carbonate
SMILESCCCCCCCCCc1ccc(OC(=O)Oc2ccc(CCCCCCCCC)cc2CCCCCCCCC)c(CCCCCCCCC)c1
InChIInChI=1S/C49H82O3/c1-5-9-13-17-21-25-29-33-43-37-39-47(45(41-43)35-31-27-23-19-15-11-7-3)51-49(50)52-48-40-38-44(34-30-26-22-18-14-10-6-2)42-46(48)36-32-28-24-20-16-12-8-4/h37-42H,5-36H2,1-4H3
InChIKeyNWCOURIZCLEPGL-UHFFFAOYSA-N
MW719.19 g/mol
LogP16.44
Rot. Bonds34

About bis[2,4-di(nonyl)phenyl] carbonate

bis[2,4-di(nonyl)phenyl] carbonate (PubChem CID 141039917) has the molecular formula C49H82O3 and a molecular weight of 719.19 g/mol. Its IUPAC name is bis[2,4-di(nonyl)phenyl] carbonate.

Molecular Properties

Compound Namebis[2,4-di(nonyl)phenyl] carbonate
PubChem CID141039917
Molecular FormulaC49H82O3
Molecular Weight719.19 g/mol
Exact Mass718.63
IUPAC Namebis[2,4-di(nonyl)phenyl] carbonate
SMILESCCCCCCCCCc1ccc(OC(=O)Oc2ccc(CCCCCCCCC)cc2CCCCCCCCC)c(CCCCCCCCC)c1
InChIInChI=1S/C49H82O3/c1-5-9-13-17-21-25-29-33-43-37-39-47(45(41-43)35-31-27-23-19-15-11-7-3)51-49(50)52-48-40-38-44(34-30-26-22-18-14-10-6-2)42-46(48)36-32-28-24-20-16-12-8-4/h37-42H,5-36H2,1-4H3
InChIKeyNWCOURIZCLEPGL-UHFFFAOYSA-N
XLogP16.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.19
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
(2,4-didecylphenoxy)boronic acid
CID 157267410
(2,4-dioctylphenyl) N-(2,4-dimethylphenyl)carbamate
CID 141284600
(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
CID 66825236
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
CID 150283154
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane
CID 68692606

Frequently Asked Questions

What is the IUPAC name of bis[2,4-di(nonyl)phenyl] carbonate?
The IUPAC name of bis[2,4-di(nonyl)phenyl] carbonate (CID 141039917) is bis[2,4-di(nonyl)phenyl] carbonate.
What is the SMILES notation for bis[2,4-di(nonyl)phenyl] carbonate?
The canonical SMILES for bis[2,4-di(nonyl)phenyl] carbonate is CCCCCCCCCc1ccc(OC(=O)Oc2ccc(CCCCCCCCC)cc2CCCCCCCCC)c(CCCCCCCCC)c1.
What is the InChIKey of bis[2,4-di(nonyl)phenyl] carbonate?
The InChIKey is NWCOURIZCLEPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82O3/c1-5-9-13-17-21-25-29-33-43-37-39-47(45(41-43)35-31-27-23-19-15-11-7-3)51-49(50)52-48-40-38-44(34-30-26-22-18-14-10-6-2)42-46(48)36-32-28-24-20-16-12-8-4/h37-42H,5-36H2,1-4H3.
What are the key properties of bis[2,4-di(nonyl)phenyl] carbonate?
bis[2,4-di(nonyl)phenyl] carbonate has a molecular weight of 719.19 g/mol, XLogP of 16.44, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4-di(nonyl)phenyl] carbonate is sourced from PubChem (CID 141039917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).