disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione

C9H16Na2O8P2 — CID 19008744

IUPACdisodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
SMILESCOP(=O)(OC)C(=O)CCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C9H18O8P2.2Na/c1-16-19(15,17-2)9(11)7-5-3-4-6-8(10)18(12,13)14;;/h3-7H2,1-2H3,(H2,12,13,14);;/q;2*+1/p-2
InChIKeyFHXYSXZOCQUKGQ-UHFFFAOYSA-L
MW360.15 g/mol
LogP-5.60
Rot. Bonds10

About disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione

disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione (PubChem CID 19008744) has the molecular formula C9H16Na2O8P2 and a molecular weight of 360.15 g/mol. Its IUPAC name is disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione.

Molecular Properties

Compound Namedisodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
PubChem CID19008744
Molecular FormulaC9H16Na2O8P2
Molecular Weight360.15 g/mol
Exact Mass360.01
IUPAC Namedisodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
SMILESCOP(=O)(OC)C(=O)CCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C9H18O8P2.2Na/c1-16-19(15,17-2)9(11)7-5-3-4-6-8(10)18(12,13)14;;/h3-7H2,1-2H3,(H2,12,13,14);;/q;2*+1/p-2
InChIKeyFHXYSXZOCQUKGQ-UHFFFAOYSA-L
XLogP-5.60
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 5-5.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
CID 19008713
disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
CID 19008783
1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
CID 19008689
1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700
disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
CID 19008707
disodium;1,9-diphosphonatononane-1,9-dione;hydron
CID 19008760
1-dimethoxyphosphorylbutan-1-one
CID 15685100
sodium methyl octadecanoyl phosphate
CID 172713208
(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
CID 19008747
1-dimethoxyphosphorylbut-3-en-1-one
CID 87462623
sodium [methoxy(oxido)phosphinothioyl] dodecanoate
CID 175136514
sodium hydroxy-(4-methoxy-4-oxobutanoyl)phosphinate
CID 88728962

Frequently Asked Questions

What is the IUPAC name of disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione?
The IUPAC name of disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione (CID 19008744) is disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione.
What is the SMILES notation for disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione?
The canonical SMILES for disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione is COP(=O)(OC)C(=O)CCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione?
The InChIKey is FHXYSXZOCQUKGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H18O8P2.2Na/c1-16-19(15,17-2)9(11)7-5-3-4-6-8(10)18(12,13)14;;/h3-7H2,1-2H3,(H2,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione?
disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione has a molecular weight of 360.15 g/mol, XLogP of -5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione is sourced from PubChem (CID 19008744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).