(2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid

C7H12O9P2 — CID 123379596

IUPAC(2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid
SMILESO=C(CCCCC(=O)P(=O)(O)O)C(=O)P(=O)(O)O
InChIInChI=1S/C7H12O9P2/c8-5(7(10)18(14,15)16)3-1-2-4-6(9)17(11,12)13/h1-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyXHGRQCYZCGCYLT-UHFFFAOYSA-N
MW302.11 g/mol
LogP-0.48
Rot. Bonds8

About (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid

(2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid (PubChem CID 123379596) has the molecular formula C7H12O9P2 and a molecular weight of 302.11 g/mol. Its IUPAC name is (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid.

Molecular Properties

Compound Name(2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid
PubChem CID123379596
Molecular FormulaC7H12O9P2
Molecular Weight302.11 g/mol
Exact Mass302.00
IUPAC Name(2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid
SMILESO=C(CCCCC(=O)P(=O)(O)O)C(=O)P(=O)(O)O
InChIInChI=1S/C7H12O9P2/c8-5(7(10)18(14,15)16)3-1-2-4-6(9)17(11,12)13/h1-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyXHGRQCYZCGCYLT-UHFFFAOYSA-N
XLogP-0.48
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 19008747
3-aminopropanoylphosphonic acid
CID 22644526
tetradec-9-enoylphosphonic acid
CID 173391216
lithium;methanol;4-oxo-4-phosphonobutanoate
CID 175025101
CID 166603981
CID 166603981
disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
CID 19008707
disodium;1,9-diphosphonatononane-1,9-dione;hydron
CID 19008760
1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700
magnesium hexanedioate
CID 24074
tridecanedioate
CID 6994474
cadmium(2+);hexanedioate
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strontium hexanedioate
CID 134687758

Frequently Asked Questions

What is the IUPAC name of (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid?
The IUPAC name of (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid (CID 123379596) is (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid.
What is the SMILES notation for (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid?
The canonical SMILES for (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid is O=C(CCCCC(=O)P(=O)(O)O)C(=O)P(=O)(O)O.
What is the InChIKey of (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid?
The InChIKey is XHGRQCYZCGCYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O9P2/c8-5(7(10)18(14,15)16)3-1-2-4-6(9)17(11,12)13/h1-4H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid?
(2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid has a molecular weight of 302.11 g/mol, XLogP of -0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid is sourced from PubChem (CID 123379596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).