3-formyl-3-phosphonohexanedioic acid

C7H11O8P — CID 59392006

IUPAC3-formyl-3-phosphonohexanedioic acid
SMILESO=CC(CCC(=O)O)(CC(=O)O)P(=O)(O)O
InChIInChI=1S/C7H11O8P/c8-4-7(3-6(11)12,16(13,14)15)2-1-5(9)10/h4H,1-3H2,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyZMLBEZCFVADWEJ-UHFFFAOYSA-N
MW254.13 g/mol
LogP-0.56
Rot. Bonds7

About 3-formyl-3-phosphonohexanedioic acid

3-formyl-3-phosphonohexanedioic acid (PubChem CID 59392006) has the molecular formula C7H11O8P and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-formyl-3-phosphonohexanedioic acid.

Molecular Properties

Compound Name3-formyl-3-phosphonohexanedioic acid
PubChem CID59392006
Molecular FormulaC7H11O8P
Molecular Weight254.13 g/mol
Exact Mass254.02
IUPAC Name3-formyl-3-phosphonohexanedioic acid
SMILESO=CC(CCC(=O)O)(CC(=O)O)P(=O)(O)O
InChIInChI=1S/C7H11O8P/c8-4-7(3-6(11)12,16(13,14)15)2-1-5(9)10/h4H,1-3H2,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyZMLBEZCFVADWEJ-UHFFFAOYSA-N
XLogP-0.56
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107
(2R)-2-amino-2-formylpentanedioic acid
CID 90902003
2-phosphanylbutane-1,2,4-tricarboxylic acid
CID 15793163
4-ethyl-4-formylheptanedioic acid
CID 102446451
(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid
CID 174926124
4-formyl-5-hydroxy-4-methylpentanoic acid
CID 123307328
4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
CID 87620822
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid
CID 87518727
3-amino-3-ethenylhexanedioic acid
CID 57308647
4,4-dihydroxyheptanedioic acid
CID 87892288

Frequently Asked Questions

What is the IUPAC name of 3-formyl-3-phosphonohexanedioic acid?
The IUPAC name of 3-formyl-3-phosphonohexanedioic acid (CID 59392006) is 3-formyl-3-phosphonohexanedioic acid.
What is the SMILES notation for 3-formyl-3-phosphonohexanedioic acid?
The canonical SMILES for 3-formyl-3-phosphonohexanedioic acid is O=CC(CCC(=O)O)(CC(=O)O)P(=O)(O)O.
What is the InChIKey of 3-formyl-3-phosphonohexanedioic acid?
The InChIKey is ZMLBEZCFVADWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O8P/c8-4-7(3-6(11)12,16(13,14)15)2-1-5(9)10/h4H,1-3H2,(H,9,10)(H,11,12)(H2,13,14,15).
What are the key properties of 3-formyl-3-phosphonohexanedioic acid?
3-formyl-3-phosphonohexanedioic acid has a molecular weight of 254.13 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-3-phosphonohexanedioic acid is sourced from PubChem (CID 59392006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).