tri(1,2-13C2)ethyl phosphate

C6H15O4P — CID 71309706

IUPACtri(1,2-13C2)ethyl phosphate
SMILES[13CH3][13CH2]OP(=O)(O[13CH2][13CH3])O[13CH2][13CH3]
InChIInChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyDQWPFSLDHJDLRL-IDEBNGHGSA-N
MW188.11 g/mol
LogP2.20
Rot. Bonds6

About tri(1,2-13C2)ethyl phosphate

tri(1,2-13C2)ethyl phosphate (PubChem CID 71309706) has the molecular formula C6H15O4P and a molecular weight of 188.11 g/mol. Its IUPAC name is tri(1,2-13C2)ethyl phosphate.

Molecular Properties

Compound Nametri(1,2-13C2)ethyl phosphate
PubChem CID71309706
Molecular FormulaC6H15O4P
Molecular Weight188.11 g/mol
Exact Mass188.09
IUPAC Nametri(1,2-13C2)ethyl phosphate
SMILES[13CH3][13CH2]OP(=O)(O[13CH2][13CH3])O[13CH2][13CH3]
InChIInChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyDQWPFSLDHJDLRL-IDEBNGHGSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 52.20
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

Tetraethyl Pyrophosphate
CID 7873
Triethyl Phosphate
CID 6535
Diethyl phosphate
CID 654
Diethyl hydrogen phosphite
CID 6327654
Diethyl chlorophosphate
CID 13139
Triethyl phosphite
CID 31215
Phosphoric acid, monopropyl ester
CID 74188
Monoethyl phosphate
CID 74190
Diethyl ethylphosphonate
CID 6534
Fosetyl-al
CID 6328269
Monobutyl phosphate
CID 15389
Diethyl methylphosphonate
CID 12685

Frequently Asked Questions

What is the IUPAC name of tri(1,2-13C2)ethyl phosphate?
The IUPAC name of tri(1,2-13C2)ethyl phosphate (CID 71309706) is tri(1,2-13C2)ethyl phosphate.
What is the SMILES notation for tri(1,2-13C2)ethyl phosphate?
The canonical SMILES for tri(1,2-13C2)ethyl phosphate is [13CH3][13CH2]OP(=O)(O[13CH2][13CH3])O[13CH2][13CH3].
What is the InChIKey of tri(1,2-13C2)ethyl phosphate?
The InChIKey is DQWPFSLDHJDLRL-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of tri(1,2-13C2)ethyl phosphate?
tri(1,2-13C2)ethyl phosphate has a molecular weight of 188.11 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tri(1,2-13C2)ethyl phosphate is sourced from PubChem (CID 71309706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).