1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate

C12H21F2O9P — CID 170229009

IUPAC1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate
SMILESCCOC(=O)OC(C)OP(=O)(OC(C)OC(=O)OCC)C(C)(F)F
InChIInChI=1S/C12H21F2O9P/c1-6-18-10(15)20-8(3)22-24(17,12(5,13)14)23-9(4)21-11(16)19-7-2/h8-9H,6-7H2,1-5H3
InChIKeyLEEJZVXAHMYPIW-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.86
Rot. Bonds9

About 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate

1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate (PubChem CID 170229009) has the molecular formula C12H21F2O9P and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate.

Molecular Properties

Compound Name1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate
PubChem CID170229009
Molecular FormulaC12H21F2O9P
Molecular Weight378.26 g/mol
Exact Mass378.09
IUPAC Name1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate
SMILESCCOC(=O)OC(C)OP(=O)(OC(C)OC(=O)OCC)C(C)(F)F
InChIInChI=1S/C12H21F2O9P/c1-6-18-10(15)20-8(3)22-24(17,12(5,13)14)23-9(4)21-11(16)19-7-2/h8-9H,6-7H2,1-5H3
InChIKeyLEEJZVXAHMYPIW-UHFFFAOYSA-N
XLogP3.86
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
CID 87288485
ethyl 1-fluoroethyl carbonate
CID 11491942
methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate
CID 126586894
3,3-dichlorobutan-2-yl ethyl carbonate
CID 71338645
bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906
4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
CID 72529787
ethyl 2-methylpentan-3-yl carbonate
CID 23451734
3,3-dimethylnonan-2-yl ethyl carbonate
CID 155451609
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
ethyl 1-phenoxyethyl carbonate
CID 173360681

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate?
The IUPAC name of 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate (CID 170229009) is 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate.
What is the SMILES notation for 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate?
The canonical SMILES for 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate is CCOC(=O)OC(C)OP(=O)(OC(C)OC(=O)OCC)C(C)(F)F.
What is the InChIKey of 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate?
The InChIKey is LEEJZVXAHMYPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2O9P/c1-6-18-10(15)20-8(3)22-24(17,12(5,13)14)23-9(4)21-11(16)19-7-2/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate?
1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate has a molecular weight of 378.26 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate is sourced from PubChem (CID 170229009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).