1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione

C10H20O8P2 — CID 19008700

IUPAC1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
SMILESCOP(=O)(OC)C(=O)CCCCC(=O)P(=O)(OC)OC
InChIInChI=1S/C10H20O8P2/c1-15-19(13,16-2)9(11)7-5-6-8-10(12)20(14,17-3)18-4/h5-8H2,1-4H3
InChIKeyNGGNDBUMTDTXNB-UHFFFAOYSA-N
MW330.21 g/mol
LogP2.57
Rot. Bonds11

About 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione

1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione (PubChem CID 19008700) has the molecular formula C10H20O8P2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
PubChem CID19008700
Molecular FormulaC10H20O8P2
Molecular Weight330.21 g/mol
Exact Mass330.06
IUPAC Name1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
SMILESCOP(=O)(OC)C(=O)CCCCC(=O)P(=O)(OC)OC
InChIInChI=1S/C10H20O8P2/c1-15-19(13,16-2)9(11)7-5-6-8-10(12)20(14,17-3)18-4/h5-8H2,1-4H3
InChIKeyNGGNDBUMTDTXNB-UHFFFAOYSA-N
XLogP2.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.57
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

1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
CID 19008689
disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
CID 19008713
disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
CID 19008783
disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
CID 19008744
1-dimethoxyphosphorylbutan-1-one
CID 15685100
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235
1-dimethoxyphosphorylbut-3-en-1-one
CID 87462623
(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
CID 19008747
1-di(octanoyl)phosphoryloctan-1-one
CID 175068984
12-methoxydodecanoyl 12-methoxydodecanoate
CID 57114790
S-ethyl dimethoxyphosphorylmethanethioate
CID 14937900
hexanediamide;methoxymethane
CID 87287786

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione (CID 19008700) is 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione is COP(=O)(OC)C(=O)CCCCC(=O)P(=O)(OC)OC.
What is the InChIKey of 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione?
The InChIKey is NGGNDBUMTDTXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O8P2/c1-15-19(13,16-2)9(11)7-5-6-8-10(12)20(14,17-3)18-4/h5-8H2,1-4H3.
What are the key properties of 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione?
1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione has a molecular weight of 330.21 g/mol, XLogP of 2.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione is sourced from PubChem (CID 19008700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).