ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate

C12H21O5P — CID 11065681

IUPACethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CP(=O)(OCC)OCC
InChIInChI=1S/C12H21O5P/c1-4-15-12(13)10-8-7-9-11-18(14,16-5-2)17-6-3/h7-10H,4-6,11H2,1-3H3/b9-7+,10-8+
InChIKeyCNTHKKREYSPKHZ-FIFLTTCUSA-N
MW276.27 g/mol
LogP2.93
Rot. Bonds9

About ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate

ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate (PubChem CID 11065681) has the molecular formula C12H21O5P and a molecular weight of 276.27 g/mol. Its IUPAC name is ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate
PubChem CID11065681
Molecular FormulaC12H21O5P
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Nameethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CP(=O)(OCC)OCC
InChIInChI=1S/C12H21O5P/c1-4-15-12(13)10-8-7-9-11-18(14,16-5-2)17-6-3/h7-10H,4-6,11H2,1-3H3/b9-7+,10-8+
InChIKeyCNTHKKREYSPKHZ-FIFLTTCUSA-N
XLogP2.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.93
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

Triethyl 4-phosphonocrotonate, mixture of isomers
CID 5365783
ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate
CID 264997
4-(Diethoxyphosphinyl)-2-methyl-2-butenoic acid ethyl ester
CID 11021740
Allyl P,P-diethylphosphonoacetate
CID 4583084
Methyl 4-(dimethoxyphosphoryl)but-2-enoate
CID 5702556
Ethyl 4-(diethoxyphosphoryl)-3-methylbut-2-enoate
CID 6000084
ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate
CID 135035272
ethyl (E)-3-diethoxyphosphorylprop-2-enoate
CID 305455
Ethyl 4-(diethoxyphosphoryl)-3-methylcrotonate
CID 2773818
Methyl (2E)-4-(diethoxyphosphinyl)-2-butenoate
CID 5872654
4-Phosphonocrotonic acid triethyl ester
CID 6272114
ethyl (E)-4-dimethoxyphosphorylbut-2-enoate
CID 10955142

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate (CID 11065681) is ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate is CCOC(=O)/C=C/C=C/CP(=O)(OCC)OCC.
What is the InChIKey of ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate?
The InChIKey is CNTHKKREYSPKHZ-FIFLTTCUSA-N. The full InChI is InChI=1S/C12H21O5P/c1-4-15-12(13)10-8-7-9-11-18(14,16-5-2)17-6-3/h7-10H,4-6,11H2,1-3H3/b9-7+,10-8+.
What are the key properties of ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate?
ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate has a molecular weight of 276.27 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-6-diethoxyphosphorylhexa-2,4-dienoate is sourced from PubChem (CID 11065681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).