furan;octadecanoic acid

C22H40O3 — CID 160757356

IUPACfuran;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.c1ccoc1
InChIInChI=1S/C18H36O2.C4H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-5-3-1/h2-17H2,1H3,(H,19,20);1-4H
InChIKeyRXPKROYNUDYJQD-UHFFFAOYSA-N
MW352.56 g/mol
LogP7.61
Rot. Bonds16

About furan;octadecanoic acid

furan;octadecanoic acid (PubChem CID 160757356) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is furan;octadecanoic acid.

Molecular Properties

Compound Namefuran;octadecanoic acid
PubChem CID160757356
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Namefuran;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.c1ccoc1
InChIInChI=1S/C18H36O2.C4H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-5-3-1/h2-17H2,1H3,(H,19,20);1-4H
InChIKeyRXPKROYNUDYJQD-UHFFFAOYSA-N
XLogP7.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

furan;(Z)-octadec-9-enoic acid
CID 175042790
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731
dodecanoic acid
CID 158187269
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of furan;octadecanoic acid?
The IUPAC name of furan;octadecanoic acid (CID 160757356) is furan;octadecanoic acid.
What is the SMILES notation for furan;octadecanoic acid?
The canonical SMILES for furan;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.c1ccoc1.
What is the InChIKey of furan;octadecanoic acid?
The InChIKey is RXPKROYNUDYJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C4H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-5-3-1/h2-17H2,1H3,(H,19,20);1-4H.
What are the key properties of furan;octadecanoic acid?
furan;octadecanoic acid has a molecular weight of 352.56 g/mol, XLogP of 7.61, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for furan;octadecanoic acid is sourced from PubChem (CID 160757356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).