bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone

C23H45O4P — CID 87699438

IUPACbis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)C(=O)C1CCCCC1
InChIInChI=1S/C23H45O4P/c1-5-9-14-20(7-3)18-26-28(25,23(24)22-16-12-11-13-17-22)27-19-21(8-4)15-10-6-2/h20-22H,5-19H2,1-4H3
InChIKeyANTYQTFJXHHKCO-UHFFFAOYSA-N
MW416.58 g/mol
LogP7.75
Rot. Bonds16

About bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone

bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone (PubChem CID 87699438) has the molecular formula C23H45O4P and a molecular weight of 416.58 g/mol. Its IUPAC name is bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone.

Molecular Properties

Compound Namebis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone
PubChem CID87699438
Molecular FormulaC23H45O4P
Molecular Weight416.58 g/mol
Exact Mass416.31
IUPAC Namebis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)C(=O)C1CCCCC1
InChIInChI=1S/C23H45O4P/c1-5-9-14-20(7-3)18-26-28(25,23(24)22-16-12-11-13-17-22)27-19-21(8-4)15-10-6-2/h20-22H,5-19H2,1-4H3
InChIKeyANTYQTFJXHHKCO-UHFFFAOYSA-N
XLogP7.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl bis(2-ethylhexoxy)phosphorylformate
CID 54560727
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
CID 87184341
CID 87184341
CID 131883274
CID 131883274
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
potassium;bis(2-ethylhexyl) phosphate;urea
CID 174839333

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone?
The IUPAC name of bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone (CID 87699438) is bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone.
What is the SMILES notation for bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone?
The canonical SMILES for bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone is CCCCC(CC)COP(=O)(OCC(CC)CCCC)C(=O)C1CCCCC1.
What is the InChIKey of bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone?
The InChIKey is ANTYQTFJXHHKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45O4P/c1-5-9-14-20(7-3)18-26-28(25,23(24)22-16-12-11-13-17-22)27-19-21(8-4)15-10-6-2/h20-22H,5-19H2,1-4H3.
What are the key properties of bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone?
bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone has a molecular weight of 416.58 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone is sourced from PubChem (CID 87699438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).