disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one

C9H17Na2O6P — CID 88794857

IUPACdisodium;7,7-dimethoxy-1-phosphonatoheptan-2-one
SMILESCOC(CCCCC(=O)CP(=O)([O-])[O-])OC.[Na+].[Na+]
InChIInChI=1S/C9H19O6P.2Na/c1-14-9(15-2)6-4-3-5-8(10)7-16(11,12)13;;/h9H,3-7H2,1-2H3,(H2,11,12,13);;/q;2*+1/p-2
InChIKeyHYXSADQTRFEYAT-UHFFFAOYSA-L
MW298.18 g/mol
LogP-6.34
Rot. Bonds9

About disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one

disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one (PubChem CID 88794857) has the molecular formula C9H17Na2O6P and a molecular weight of 298.18 g/mol. Its IUPAC name is disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one.

Molecular Properties

Compound Namedisodium;7,7-dimethoxy-1-phosphonatoheptan-2-one
PubChem CID88794857
Molecular FormulaC9H17Na2O6P
Molecular Weight298.18 g/mol
Exact Mass298.06
IUPAC Namedisodium;7,7-dimethoxy-1-phosphonatoheptan-2-one
SMILESCOC(CCCCC(=O)CP(=O)([O-])[O-])OC.[Na+].[Na+]
InChIInChI=1S/C9H19O6P.2Na/c1-14-9(15-2)6-4-3-5-8(10)7-16(11,12)13;;/h9H,3-7H2,1-2H3,(H2,11,12,13);;/q;2*+1/p-2
InChIKeyHYXSADQTRFEYAT-UHFFFAOYSA-L
XLogP-6.34
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 5-6.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethoxyheptanamide
CID 134986076
(7-methyl-2-oxooctyl)phosphonic acid
CID 87368556
4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid
CID 141304633
1-dimethoxyphosphoryl-6-methylheptan-2-one
CID 15223968
12,12-dimethoxydodecan-1-ol
CID 71412944
(7-methoxy-2,7-dioxoheptyl)phosphonic acid
CID 21497644
1,1-dimethoxy-7-methylidenenonane
CID 11252644
CID 175031688
CID 175031688
(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal
CID 11822796
1-dimethoxyphosphorylpentadecan-2-one
CID 11013076
1,1-dimethoxyheptan-3-one
CID 10397274
6,6-dimethoxy-2-methylhexanoic acid
CID 22887849

Frequently Asked Questions

What is the IUPAC name of disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one?
The IUPAC name of disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one (CID 88794857) is disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one.
What is the SMILES notation for disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one?
The canonical SMILES for disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one is COC(CCCCC(=O)CP(=O)([O-])[O-])OC.[Na+].[Na+].
What is the InChIKey of disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one?
The InChIKey is HYXSADQTRFEYAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H19O6P.2Na/c1-14-9(15-2)6-4-3-5-8(10)7-16(11,12)13;;/h9H,3-7H2,1-2H3,(H2,11,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one?
disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one has a molecular weight of 298.18 g/mol, XLogP of -6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one is sourced from PubChem (CID 88794857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).