(E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid

C11H15O6P — CID 156598408

IUPAC(E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid
SMILESCCOP(=O)(OCC)/C(=C/C(=O)O)c1ccco1
InChIInChI=1S/C11H15O6P/c1-3-16-18(14,17-4-2)10(8-11(12)13)9-6-5-7-15-9/h5-8H,3-4H2,1-2H3,(H,12,13)/b10-8+
InChIKeyAEMFLADDSJEYIK-CSKARUKUSA-N
MW274.21 g/mol
LogP2.97
Rot. Bonds7

About (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid

(E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid (PubChem CID 156598408) has the molecular formula C11H15O6P and a molecular weight of 274.21 g/mol. Its IUPAC name is (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid
PubChem CID156598408
Molecular FormulaC11H15O6P
Molecular Weight274.21 g/mol
Exact Mass274.06
IUPAC Name(E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid
SMILESCCOP(=O)(OCC)/C(=C/C(=O)O)c1ccco1
InChIInChI=1S/C11H15O6P/c1-3-16-18(14,17-4-2)10(8-11(12)13)9-6-5-7-15-9/h5-8H,3-4H2,1-2H3,(H,12,13)/b10-8+
InChIKeyAEMFLADDSJEYIK-CSKARUKUSA-N
XLogP2.97
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(furan-2-yl)pent-2-enoic acid
CID 62632161
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
CID 87453545
(E)-1-diethoxyphosphoryl-2-(furan-2-yl)-N,N-dimethylethenamine
CID 12515128
ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
CID 13288536
tert-butyl N-[(Z)-1-diethoxyphosphoryl-2-(furan-2-yl)ethenyl]carbamate
CID 11484744
(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 68590353
4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 40637844
furan-2-carboxylic acid;hexane
CID 157215891
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
furan-2-carboxylic acid;methanol
CID 70611195

Frequently Asked Questions

What is the IUPAC name of (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid (CID 156598408) is (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid is CCOP(=O)(OCC)/C(=C/C(=O)O)c1ccco1.
What is the InChIKey of (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid?
The InChIKey is AEMFLADDSJEYIK-CSKARUKUSA-N. The full InChI is InChI=1S/C11H15O6P/c1-3-16-18(14,17-4-2)10(8-11(12)13)9-6-5-7-15-9/h5-8H,3-4H2,1-2H3,(H,12,13)/b10-8+.
What are the key properties of (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid?
(E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid has a molecular weight of 274.21 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid is sourced from PubChem (CID 156598408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).