1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H21O5P — CID 158384534

IUPAC1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCP1(=O)C=CCC1
InChIInChI=1S/C9H10O4.C6H11OP/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-8(7)5-3-4-6-8/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3,5H,2,4,6H2,1H3
InChIKeyGWFAJCCGRGHRBJ-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.34
Rot. Bonds3

About 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 158384534) has the molecular formula C15H21O5P and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID158384534
Molecular FormulaC15H21O5P
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCP1(=O)C=CCC1
InChIInChI=1S/C9H10O4.C6H11OP/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-8(7)5-3-4-6-8/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3,5H,2,4,6H2,1H3
InChIKeyGWFAJCCGRGHRBJ-UHFFFAOYSA-N
XLogP3.34
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 158384534) is 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCP1(=O)C=CCC1.
What is the InChIKey of 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GWFAJCCGRGHRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C6H11OP/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-8(7)5-3-4-6-8/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3,5H,2,4,6H2,1H3.
What are the key properties of 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 158384534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).