2-ethylhexyl prop-2-enyl hydrogen phosphate

C11H23O4P — CID 19842412

IUPAC2-ethylhexyl prop-2-enyl hydrogen phosphate
SMILESC=CCOP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C11H23O4P/c1-4-7-8-11(6-3)10-15-16(12,13)14-9-5-2/h5,11H,2,4,6-10H2,1,3H3,(H,12,13)
InChIKeyQFULTBSRSYRXAJ-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.52
Rot. Bonds10

About 2-ethylhexyl prop-2-enyl hydrogen phosphate

2-ethylhexyl prop-2-enyl hydrogen phosphate (PubChem CID 19842412) has the molecular formula C11H23O4P and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-ethylhexyl prop-2-enyl hydrogen phosphate.

Molecular Properties

Compound Name2-ethylhexyl prop-2-enyl hydrogen phosphate
PubChem CID19842412
Molecular FormulaC11H23O4P
Molecular Weight250.27 g/mol
Exact Mass250.13
IUPAC Name2-ethylhexyl prop-2-enyl hydrogen phosphate
SMILESC=CCOP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C11H23O4P/c1-4-7-8-11(6-3)10-15-16(12,13)14-9-5-2/h5,11H,2,4,6-10H2,1,3H3,(H,12,13)
InChIKeyQFULTBSRSYRXAJ-UHFFFAOYSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-ethylhexyl prop-2-enyl hydrogen phosphate?
The IUPAC name of 2-ethylhexyl prop-2-enyl hydrogen phosphate (CID 19842412) is 2-ethylhexyl prop-2-enyl hydrogen phosphate.
What is the SMILES notation for 2-ethylhexyl prop-2-enyl hydrogen phosphate?
The canonical SMILES for 2-ethylhexyl prop-2-enyl hydrogen phosphate is C=CCOP(=O)(O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl prop-2-enyl hydrogen phosphate?
The InChIKey is QFULTBSRSYRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O4P/c1-4-7-8-11(6-3)10-15-16(12,13)14-9-5-2/h5,11H,2,4,6-10H2,1,3H3,(H,12,13).
What are the key properties of 2-ethylhexyl prop-2-enyl hydrogen phosphate?
2-ethylhexyl prop-2-enyl hydrogen phosphate has a molecular weight of 250.27 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl prop-2-enyl hydrogen phosphate is sourced from PubChem (CID 19842412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).