1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione

C22H44O8P2 — CID 19008689

IUPAC1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
SMILESCOP(=O)(OC)C(=O)CCCCCCCCCCCCCCCCC(=O)P(=O)(OC)OC
InChIInChI=1S/C22H44O8P2/c1-27-31(25,28-2)21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)32(26,29-3)30-4/h5-20H2,1-4H3
InChIKeyCUIPMWLISQJUJJ-UHFFFAOYSA-N
MW498.53 g/mol
LogP7.25
Rot. Bonds23

About 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione

1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione (PubChem CID 19008689) has the molecular formula C22H44O8P2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione.

Molecular Properties

Compound Name1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
PubChem CID19008689
Molecular FormulaC22H44O8P2
Molecular Weight498.53 g/mol
Exact Mass498.25
IUPAC Name1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
SMILESCOP(=O)(OC)C(=O)CCCCCCCCCCCCCCCCC(=O)P(=O)(OC)OC
InChIInChI=1S/C22H44O8P2/c1-27-31(25,28-2)21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)32(26,29-3)30-4/h5-20H2,1-4H3
InChIKeyCUIPMWLISQJUJJ-UHFFFAOYSA-N
XLogP7.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 57.25
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

1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700
disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
CID 19008744
disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
CID 19008713
disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
CID 19008783
1-dimethoxyphosphorylbutan-1-one
CID 15685100
(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
CID 19008747
1-dimethoxyphosphorylbut-3-en-1-one
CID 87462623
1-di(octanoyl)phosphoryloctan-1-one
CID 175068984
12-methoxydodecanoyl 12-methoxydodecanoate
CID 57114790
disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
CID 19008707
disodium;1,9-diphosphonatononane-1,9-dione;hydron
CID 19008760
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione?
The IUPAC name of 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione (CID 19008689) is 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione.
What is the SMILES notation for 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione?
The canonical SMILES for 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione is COP(=O)(OC)C(=O)CCCCCCCCCCCCCCCCC(=O)P(=O)(OC)OC.
What is the InChIKey of 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione?
The InChIKey is CUIPMWLISQJUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O8P2/c1-27-31(25,28-2)21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)32(26,29-3)30-4/h5-20H2,1-4H3.
What are the key properties of 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione?
1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione has a molecular weight of 498.53 g/mol, XLogP of 7.25, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione is sourced from PubChem (CID 19008689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).