octadecanoic acid;phosphoric acid

C18H42O10P2 — CID 160712069

IUPACoctadecanoic acid;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C18H36O2.2H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-5(2,3)4/h2-17H2,1H3,(H,19,20);2*(H3,1,2,3,4)
InChIKeyRRZKXYNJFMIRDF-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.48
Rot. Bonds16

About octadecanoic acid;phosphoric acid

octadecanoic acid;phosphoric acid (PubChem CID 160712069) has the molecular formula C18H42O10P2 and a molecular weight of 480.47 g/mol. Its IUPAC name is octadecanoic acid;phosphoric acid.

Molecular Properties

Compound Nameoctadecanoic acid;phosphoric acid
PubChem CID160712069
Molecular FormulaC18H42O10P2
Molecular Weight480.47 g/mol
Exact Mass480.23
IUPAC Nameoctadecanoic acid;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C18H36O2.2H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-5(2,3)4/h2-17H2,1H3,(H,19,20);2*(H3,1,2,3,4)
InChIKeyRRZKXYNJFMIRDF-UHFFFAOYSA-N
XLogP4.48
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 54.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

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

calcium;hexadecanoic acid;hydride;phosphoric acid
CID 175154653
trisodium;hexadecanoic acid;hydride;phosphoric acid
CID 175161401
magnesium;docosanoic acid;hydride;phosphoric acid
CID 174993463
docosanoic acid;tetradecane
CID 157248197
pentakis(decanoic acid);tetradecanoic acid
CID 173200297
(1,12-13C2)dodecanoic acid
CID 71308916
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;phosphoric acid?
The IUPAC name of octadecanoic acid;phosphoric acid (CID 160712069) is octadecanoic acid;phosphoric acid.
What is the SMILES notation for octadecanoic acid;phosphoric acid?
The canonical SMILES for octadecanoic acid;phosphoric acid is CCCCCCCCCCCCCCCCCC(=O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of octadecanoic acid;phosphoric acid?
The InChIKey is RRZKXYNJFMIRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.2H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-5(2,3)4/h2-17H2,1H3,(H,19,20);2*(H3,1,2,3,4).
What are the key properties of octadecanoic acid;phosphoric acid?
octadecanoic acid;phosphoric acid has a molecular weight of 480.47 g/mol, XLogP of 4.48, 16 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;phosphoric acid is sourced from PubChem (CID 160712069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).