ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate

C11H20F3O6P — CID 610019

IUPACethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(OP(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C11H20F3O6P/c1-6-17-10(15)9(11(12,13)14)20-21(16,18-7(2)3)19-8(4)5/h7-9H,6H2,1-5H3
InChIKeyWCEFHHYPRXXMQK-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.46
Rot. Bonds8

About ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate

ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate (PubChem CID 610019) has the molecular formula C11H20F3O6P and a molecular weight of 336.24 g/mol. Its IUPAC name is ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
PubChem CID610019
Molecular FormulaC11H20F3O6P
Molecular Weight336.24 g/mol
Exact Mass336.09
IUPAC Nameethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(OP(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C11H20F3O6P/c1-6-17-10(15)9(11(12,13)14)20-21(16,18-7(2)3)19-8(4)5/h7-9H,6H2,1-5H3
InChIKeyWCEFHHYPRXXMQK-UHFFFAOYSA-N
XLogP3.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 7021217
ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864422
ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate
CID 11864406
ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356
ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864759
ethyl 2-di(propan-2-yloxy)phosphoryl-2-fluoroacetate
CID 11207945
butan-2-yl dipropan-2-yl phosphate
CID 71379379
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate
CID 86148946
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
lithium ethyl 2-di(propan-2-yloxy)phosphoryl-2-fluoroacetate
CID 177418915
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate (CID 610019) is ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate is CCOC(=O)C(OP(=O)(OC(C)C)OC(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate?
The InChIKey is WCEFHHYPRXXMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3O6P/c1-6-17-10(15)9(11(12,13)14)20-21(16,18-7(2)3)19-8(4)5/h7-9H,6H2,1-5H3.
What are the key properties of ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate?
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate has a molecular weight of 336.24 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate is sourced from PubChem (CID 610019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).