(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene

C11H15FO3P- — CID 100943518

IUPAC(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)/C(F)=C1/C=CC=C[CH-]1
InChIInChI=1S/C11H15FO3P/c1-3-14-16(13,15-4-2)11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/q-1
InChIKeyVEUPIFUWCMAHGI-UHFFFAOYSA-N
MW245.21 g/mol
LogP3.76
Rot. Bonds5

About (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene

(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene (PubChem CID 100943518) has the molecular formula C11H15FO3P- and a molecular weight of 245.21 g/mol. Its IUPAC name is (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
PubChem CID100943518
Molecular FormulaC11H15FO3P-
Molecular Weight245.21 g/mol
Exact Mass245.07
IUPAC Name(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)/C(F)=C1/C=CC=C[CH-]1
InChIInChI=1S/C11H15FO3P/c1-3-14-16(13,15-4-2)11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/q-1
InChIKeyVEUPIFUWCMAHGI-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene
CID 11003655
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane
CID 10828883
(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene
CID 11470799
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
CID 177603753
1-[(E)-2-diethoxyphosphoryl-vinyl]-cyclohexene
CID 11356967
Diethyl (4,8-dimethylnona-1,3,7-trien-1-yl)phosphonate
CID 71350134
1-Diethoxyphosphoryl-4-methylhexa-2,4-diene
CID 85349066
1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene
CID 129288109
(1E,3E)-1-diethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 139664435

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene?
The IUPAC name of (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene (CID 100943518) is (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene.
What is the SMILES notation for (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene?
The canonical SMILES for (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene is CCOP(=O)(OCC)/C(F)=C1/C=CC=C[CH-]1.
What is the InChIKey of (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene?
The InChIKey is VEUPIFUWCMAHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO3P/c1-3-14-16(13,15-4-2)11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/q-1.
What are the key properties of (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene?
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene has a molecular weight of 245.21 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 100943518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).