bis(2-ethylhexyl) prop-2-enyl phosphate

C19H39O4P — CID 54101756

IUPACbis(2-ethylhexyl) prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C19H39O4P/c1-6-11-13-18(9-4)16-22-24(20,21-15-8-3)23-17-19(10-5)14-12-7-2/h8,18-19H,3,6-7,9-17H2,1-2,4-5H3
InChIKeyNAYWBXXXGXDTAS-UHFFFAOYSA-N
MW362.49 g/mol
LogP6.76
Rot. Bonds17

About bis(2-ethylhexyl) prop-2-enyl phosphate

bis(2-ethylhexyl) prop-2-enyl phosphate (PubChem CID 54101756) has the molecular formula C19H39O4P and a molecular weight of 362.49 g/mol. Its IUPAC name is bis(2-ethylhexyl) prop-2-enyl phosphate.

Molecular Properties

Compound Namebis(2-ethylhexyl) prop-2-enyl phosphate
PubChem CID54101756
Molecular FormulaC19H39O4P
Molecular Weight362.49 g/mol
Exact Mass362.26
IUPAC Namebis(2-ethylhexyl) prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C19H39O4P/c1-6-11-13-18(9-4)16-22-24(20,21-15-8-3)23-17-19(10-5)14-12-7-2/h8,18-19H,3,6-7,9-17H2,1-2,4-5H3
InChIKeyNAYWBXXXGXDTAS-UHFFFAOYSA-N
XLogP6.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 56.76
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) prop-2-enyl phosphate?
The IUPAC name of bis(2-ethylhexyl) prop-2-enyl phosphate (CID 54101756) is bis(2-ethylhexyl) prop-2-enyl phosphate.
What is the SMILES notation for bis(2-ethylhexyl) prop-2-enyl phosphate?
The canonical SMILES for bis(2-ethylhexyl) prop-2-enyl phosphate is C=CCOP(=O)(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) prop-2-enyl phosphate?
The InChIKey is NAYWBXXXGXDTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39O4P/c1-6-11-13-18(9-4)16-22-24(20,21-15-8-3)23-17-19(10-5)14-12-7-2/h8,18-19H,3,6-7,9-17H2,1-2,4-5H3.
What are the key properties of bis(2-ethylhexyl) prop-2-enyl phosphate?
bis(2-ethylhexyl) prop-2-enyl phosphate has a molecular weight of 362.49 g/mol, XLogP of 6.76, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) prop-2-enyl phosphate is sourced from PubChem (CID 54101756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).