2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene

C40H77O3P — CID 175809540

IUPAC2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCC1(CCCCCCCCC)C=CC(OP(=O)(CC(CC)CCCC)OCC(CC)CCCC)=CC1
InChIInChI=1S/C40H77O3P/c1-7-13-17-19-21-23-25-31-40(32-26-24-22-20-18-14-8-2)33-29-39(30-34-40)43-44(41,36-38(12-6)28-16-10-4)42-35-37(11-5)27-15-9-3/h29-30,33,37-38H,7-28,31-32,34-36H2,1-6H3
InChIKeyYMTFVAPYFUPMOJ-UHFFFAOYSA-N
MW637.03 g/mol
LogP14.76
Rot. Bonds31

About 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene

2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene (PubChem CID 175809540) has the molecular formula C40H77O3P and a molecular weight of 637.03 g/mol. Its IUPAC name is 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene
PubChem CID175809540
Molecular FormulaC40H77O3P
Molecular Weight637.03 g/mol
Exact Mass636.56
IUPAC Name2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCC1(CCCCCCCCC)C=CC(OP(=O)(CC(CC)CCCC)OCC(CC)CCCC)=CC1
InChIInChI=1S/C40H77O3P/c1-7-13-17-19-21-23-25-31-40(32-26-24-22-20-18-14-8-2)33-29-39(30-34-40)43-44(41,36-38(12-6)28-16-10-4)42-35-37(11-5)27-15-9-3/h29-30,33,37-38H,7-28,31-32,34-36H2,1-6H3
InChIKeyYMTFVAPYFUPMOJ-UHFFFAOYSA-N
XLogP14.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.03
LogP ≤ 514.76
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

3-[[ethyl(hexoxy)phosphoryl]oxymethyl]heptane
CID 174538298
1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane
CID 91716666
3-(diethoxyphosphorylmethyl)heptane
CID 13197361
CID 87184341
CID 87184341
CID 131883274
CID 131883274
1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
CID 87276714
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
3-[[butyl(propoxy)phosphoryl]oxymethyl]heptane
CID 91716456
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate
CID 159422230

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene?
The IUPAC name of 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene (CID 175809540) is 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene is CCCCCCCCCC1(CCCCCCCCC)C=CC(OP(=O)(CC(CC)CCCC)OCC(CC)CCCC)=CC1.
What is the InChIKey of 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene?
The InChIKey is YMTFVAPYFUPMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77O3P/c1-7-13-17-19-21-23-25-31-40(32-26-24-22-20-18-14-8-2)33-29-39(30-34-40)43-44(41,36-38(12-6)28-16-10-4)42-35-37(11-5)27-15-9-3/h29-30,33,37-38H,7-28,31-32,34-36H2,1-6H3.
What are the key properties of 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene?
2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene has a molecular weight of 637.03 g/mol, XLogP of 14.76, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 175809540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).