(18-oxo-18-phosphonooctadecanoyl)phosphonic acid

C18H36O8P2 — CID 19008747

IUPAC(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
SMILESO=C(CCCCCCCCCCCCCCCCC(=O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C18H36O8P2/c19-17(27(21,22)23)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)28(24,25)26/h1-16H2,(H2,21,22,23)(H2,24,25,26)
InChIKeyBYDNKAPRNVUUOS-UHFFFAOYSA-N
MW442.43 g/mol
LogP4.64
Rot. Bonds19

About (18-oxo-18-phosphonooctadecanoyl)phosphonic acid

(18-oxo-18-phosphonooctadecanoyl)phosphonic acid (PubChem CID 19008747) has the molecular formula C18H36O8P2 and a molecular weight of 442.43 g/mol. Its IUPAC name is (18-oxo-18-phosphonooctadecanoyl)phosphonic acid.

Molecular Properties

Compound Name(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
PubChem CID19008747
Molecular FormulaC18H36O8P2
Molecular Weight442.43 g/mol
Exact Mass442.19
IUPAC Name(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
SMILESO=C(CCCCCCCCCCCCCCCCC(=O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C18H36O8P2/c19-17(27(21,22)23)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)28(24,25)26/h1-16H2,(H2,21,22,23)(H2,24,25,26)
InChIKeyBYDNKAPRNVUUOS-UHFFFAOYSA-N
XLogP4.64
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid
CID 123379596
tetradec-9-enoylphosphonic acid
CID 173391216
3-aminopropanoylphosphonic acid
CID 22644526
CID 166603981
CID 166603981
disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
CID 19008707
disodium;1,9-diphosphonatononane-1,9-dione;hydron
CID 19008760
1-di(octanoyl)phosphoryloctan-1-one
CID 175068984
1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
CID 19008689
lithium;methanol;4-oxo-4-phosphonobutanoate
CID 175025101
2-aminoethoxy(octadecanoyl)phosphinic acid
CID 175563947
1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700
35-phosphonooxypentatriacontanoic acid
CID 87686848

Frequently Asked Questions

What is the IUPAC name of (18-oxo-18-phosphonooctadecanoyl)phosphonic acid?
The IUPAC name of (18-oxo-18-phosphonooctadecanoyl)phosphonic acid (CID 19008747) is (18-oxo-18-phosphonooctadecanoyl)phosphonic acid.
What is the SMILES notation for (18-oxo-18-phosphonooctadecanoyl)phosphonic acid?
The canonical SMILES for (18-oxo-18-phosphonooctadecanoyl)phosphonic acid is O=C(CCCCCCCCCCCCCCCCC(=O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (18-oxo-18-phosphonooctadecanoyl)phosphonic acid?
The InChIKey is BYDNKAPRNVUUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O8P2/c19-17(27(21,22)23)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)28(24,25)26/h1-16H2,(H2,21,22,23)(H2,24,25,26).
What are the key properties of (18-oxo-18-phosphonooctadecanoyl)phosphonic acid?
(18-oxo-18-phosphonooctadecanoyl)phosphonic acid has a molecular weight of 442.43 g/mol, XLogP of 4.64, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (18-oxo-18-phosphonooctadecanoyl)phosphonic acid is sourced from PubChem (CID 19008747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).