ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate

C12H15F6O5P — CID 135035272

IUPACethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate
SMILESC/C=C/C=C(\C(=O)OCC)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H15F6O5P/c1-3-5-6-9(10(19)21-4-2)24(20,22-7-11(13,14)15)23-8-12(16,17)18/h3,5-6H,4,7-8H2,1-2H3/b5-3+,9-6+
InChIKeyLHSPSBYCJFBNHI-USXIXMCRSA-N
MW384.21 g/mol
LogP4.36
Rot. Bonds8

About ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate

ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate (PubChem CID 135035272) has the molecular formula C12H15F6O5P and a molecular weight of 384.21 g/mol. Its IUPAC name is ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate
PubChem CID135035272
Molecular FormulaC12H15F6O5P
Molecular Weight384.21 g/mol
Exact Mass384.06
IUPAC Nameethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate
SMILESC/C=C/C=C(\C(=O)OCC)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H15F6O5P/c1-3-5-6-9(10(19)21-4-2)24(20,22-7-11(13,14)15)23-8-12(16,17)18/h3,5-6H,4,7-8H2,1-2H3/b5-3+,9-6+
InChIKeyLHSPSBYCJFBNHI-USXIXMCRSA-N
XLogP4.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
CID 10827041
methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2-methylbut-2-enoate
CID 9998478
ethyl (Z)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 101928161
methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate
CID 134887231
ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 134933599
prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
CID 10542065
ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10590313
ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate
CID 10804135
ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
CID 11108899
[1,1-Difluoro-2-(acryloyloxy)ethyl]phosphonic acid diethyl ester
CID 87688628
ethyl (2E,4E,6E,8E)-10-(diethoxyphosphoryl)deca-2,4,6,8-tetraenoate
CID 10903560
ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate
CID 11065681

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate (CID 135035272) is ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate is C/C=C/C=C(\C(=O)OCC)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate?
The InChIKey is LHSPSBYCJFBNHI-USXIXMCRSA-N. The full InChI is InChI=1S/C12H15F6O5P/c1-3-5-6-9(10(19)21-4-2)24(20,22-7-11(13,14)15)23-8-12(16,17)18/h3,5-6H,4,7-8H2,1-2H3/b5-3+,9-6+.
What are the key properties of ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate?
ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate has a molecular weight of 384.21 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate is sourced from PubChem (CID 135035272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).