bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate

C26H53O4P — CID 141012391

IUPACbis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate
SMILESC=CC(OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)C(CC)CCCC
InChIInChI=1S/C26H53O4P/c1-8-15-18-23(11-4)21-28-31(27,29-22-24(12-5)19-16-9-2)30-26(14-7)25(13-6)20-17-10-3/h14,23-26H,7-13,15-22H2,1-6H3
InChIKeyKLEIGHSMBCYXFV-UHFFFAOYSA-N
MW460.68 g/mol
LogP9.35
Rot. Bonds22

About bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate

bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate (PubChem CID 141012391) has the molecular formula C26H53O4P and a molecular weight of 460.68 g/mol. Its IUPAC name is bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate
PubChem CID141012391
Molecular FormulaC26H53O4P
Molecular Weight460.68 g/mol
Exact Mass460.37
IUPAC Namebis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate
SMILESC=CC(OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)C(CC)CCCC
InChIInChI=1S/C26H53O4P/c1-8-15-18-23(11-4)21-28-31(27,29-22-24(12-5)19-16-9-2)30-26(14-7)25(13-6)20-17-10-3/h14,23-26H,7-13,15-22H2,1-6H3
InChIKeyKLEIGHSMBCYXFV-UHFFFAOYSA-N
XLogP9.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,1R)-1-cyclohexylhept-2-enyl] diethyl phosphate
CID 11056673
1-Cyclohexylprop-2-enyl diethyl phosphate
CID 15098982
[(3R,5S)-5,9-dimethyldeca-1,8-dien-3-yl] diethyl phosphate
CID 134939360
2-Methoxy-4-non-1-en-3-yl-6-undecyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 75986753
(2S,4S,6S)-2-methoxy-4-[(3S)-non-1-en-3-yl]-6-undecyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 53240248
Bis(2-ethylhexyl) prop-2-enyl phosphate
CID 54101756
Tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate
CID 87712541
Tris(oct-1-en-3-yl) phosphate
CID 88183376
1-Cyclohexylprop-2-enyl dihydrogen phosphate
CID 88232957
Tris(2-prop-2-enylhexyl) phosphate
CID 88745801
Tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate
CID 140554200
7-[(E)-2-[methyl(octan-2-yloxy)phosphoryl]ethenyl]tetradecane
CID 155378083

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate?
The IUPAC name of bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate (CID 141012391) is bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate.
What is the SMILES notation for bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate?
The canonical SMILES for bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate is C=CC(OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)C(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate?
The InChIKey is KLEIGHSMBCYXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O4P/c1-8-15-18-23(11-4)21-28-31(27,29-22-24(12-5)19-16-9-2)30-26(14-7)25(13-6)20-17-10-3/h14,23-26H,7-13,15-22H2,1-6H3.
What are the key properties of bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate?
bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate has a molecular weight of 460.68 g/mol, XLogP of 9.35, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate is sourced from PubChem (CID 141012391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).