disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione

C14H26Na2O8P2 — CID 19008713

IUPACdisodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
SMILESCOP(=O)(OC)C(=O)CCCCCCCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C14H28O8P2.2Na/c1-21-24(20,22-2)14(16)12-10-8-6-4-3-5-7-9-11-13(15)23(17,18)19;;/h3-12H2,1-2H3,(H2,17,18,19);;/q;2*+1/p-2
InChIKeyJCIQBGVHOXJRSV-UHFFFAOYSA-L
MW430.28 g/mol
LogP-3.65
Rot. Bonds15

About disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione

disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione (PubChem CID 19008713) has the molecular formula C14H26Na2O8P2 and a molecular weight of 430.28 g/mol. Its IUPAC name is disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione.

Molecular Properties

Compound Namedisodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
PubChem CID19008713
Molecular FormulaC14H26Na2O8P2
Molecular Weight430.28 g/mol
Exact Mass430.09
IUPAC Namedisodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
SMILESCOP(=O)(OC)C(=O)CCCCCCCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C14H28O8P2.2Na/c1-21-24(20,22-2)14(16)12-10-8-6-4-3-5-7-9-11-13(15)23(17,18)19;;/h3-12H2,1-2H3,(H2,17,18,19);;/q;2*+1/p-2
InChIKeyJCIQBGVHOXJRSV-UHFFFAOYSA-L
XLogP-3.65
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 5-3.65
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-20-phosphonatoicosane-1,20-dione
CID 19008783
disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
CID 19008744
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-12-phosphonatododecane-1,12-dione?
The IUPAC name of disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione (CID 19008713) is disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione.
What is the SMILES notation for disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione?
The canonical SMILES for disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione is COP(=O)(OC)C(=O)CCCCCCCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione?
The InChIKey is JCIQBGVHOXJRSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H28O8P2.2Na/c1-21-24(20,22-2)14(16)12-10-8-6-4-3-5-7-9-11-13(15)23(17,18)19;;/h3-12H2,1-2H3,(H2,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione?
disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione has a molecular weight of 430.28 g/mol, XLogP of -3.65, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione is sourced from PubChem (CID 19008713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).