5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium

C17H26NO8P — CID 174748041

IUPAC5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium
SMILESCCOP(=O)(OCC)C1(C)C=C(C(=O)O)C=C(C(=O)O)C1.[O-][NH+]1C=CCC1
InChIInChI=1S/C13H19O7P.C4H7NO/c1-4-19-21(18,20-5-2)13(3)7-9(11(14)15)6-10(8-13)12(16)17;6-5-3-1-2-4-5/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17);1,3,5H,2,4H2
InChIKeyCIQZRLFFACHNGN-UHFFFAOYSA-N
MW403.37 g/mol
LogP1.72
Rot. Bonds7

About 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium

5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium (PubChem CID 174748041) has the molecular formula C17H26NO8P and a molecular weight of 403.37 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium.

Molecular Properties

Compound Name5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium
PubChem CID174748041
Molecular FormulaC17H26NO8P
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium
SMILESCCOP(=O)(OCC)C1(C)C=C(C(=O)O)C=C(C(=O)O)C1.[O-][NH+]1C=CCC1
InChIInChI=1S/C13H19O7P.C4H7NO/c1-4-19-21(18,20-5-2)13(3)7-9(11(14)15)6-10(8-13)12(16)17;6-5-3-1-2-4-5/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17);1,3,5H,2,4H2
InChIKeyCIQZRLFFACHNGN-UHFFFAOYSA-N
XLogP1.72
TPSA137.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium?
The IUPAC name of 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium (CID 174748041) is 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium.
What is the SMILES notation for 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium?
The canonical SMILES for 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium is CCOP(=O)(OCC)C1(C)C=C(C(=O)O)C=C(C(=O)O)C1.[O-][NH+]1C=CCC1.
What is the InChIKey of 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium?
The InChIKey is CIQZRLFFACHNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O7P.C4H7NO/c1-4-19-21(18,20-5-2)13(3)7-9(11(14)15)6-10(8-13)12(16)17;6-5-3-1-2-4-5/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17);1,3,5H,2,4H2.
What are the key properties of 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium?
5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium has a molecular weight of 403.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid;1-oxido-2,3-dihydro-1H-pyrrol-1-ium is sourced from PubChem (CID 174748041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).