1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene

C38H63O3P — CID 87276714

IUPAC1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(OP(=O)(CC(CC)CCCC)Oc2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H63O3P/c1-5-9-12-14-16-18-20-23-35-25-29-37(30-26-35)40-42(39,33-34(8-4)22-11-7-3)41-38-31-27-36(28-32-38)24-21-19-17-15-13-10-6-2/h25-32,34H,5-24,33H2,1-4H3
InChIKeyGJFPZMMOJXLKGB-UHFFFAOYSA-N
MW598.89 g/mol
LogP13.14
Rot. Bonds26

About 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene

1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene (PubChem CID 87276714) has the molecular formula C38H63O3P and a molecular weight of 598.89 g/mol. Its IUPAC name is 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene.

Molecular Properties

Compound Name1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
PubChem CID87276714
Molecular FormulaC38H63O3P
Molecular Weight598.89 g/mol
Exact Mass598.45
IUPAC Name1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(OP(=O)(CC(CC)CCCC)Oc2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H63O3P/c1-5-9-12-14-16-18-20-23-35-25-29-37(30-26-35)40-42(39,33-34(8-4)22-11-7-3)41-38-31-27-36(28-32-38)24-21-19-17-15-13-10-6-2/h25-32,34H,5-24,33H2,1-4H3
InChIKeyGJFPZMMOJXLKGB-UHFFFAOYSA-N
XLogP13.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.89
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(4-hexadecylphenyl) phosphate
CID 139663142
1-(6-ethyloctyl)-4-octylbenzene
CID 142518839
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium
CID 156502720
bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate
CID 159422230
bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
CID 13326367
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene
CID 175496106
4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
CID 10996113
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate
CID 139757740
tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate
CID 139757744

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene?
The IUPAC name of 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene (CID 87276714) is 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene.
What is the SMILES notation for 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene?
The canonical SMILES for 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene is CCCCCCCCCc1ccc(OP(=O)(CC(CC)CCCC)Oc2ccc(CCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene?
The InChIKey is GJFPZMMOJXLKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63O3P/c1-5-9-12-14-16-18-20-23-35-25-29-37(30-26-35)40-42(39,33-34(8-4)22-11-7-3)41-38-31-27-36(28-32-38)24-21-19-17-15-13-10-6-2/h25-32,34H,5-24,33H2,1-4H3.
What are the key properties of 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene?
1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene has a molecular weight of 598.89 g/mol, XLogP of 13.14, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene is sourced from PubChem (CID 87276714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).