17,17,18,18-tetradeuterioicosanoic acid

C20H40O2 — CID 131869358

IUPAC17,17,18,18-tetradeuterioicosanoic acid
SMILES[2H]C([2H])(CC)C([2H])([2H])CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/i3D2,4D2
InChIKeyVKOBVWXKNCXXDE-KHORGVISSA-N
MW316.56 g/mol
LogP7.11
Rot. Bonds18

About 17,17,18,18-tetradeuterioicosanoic acid

17,17,18,18-tetradeuterioicosanoic acid (PubChem CID 131869358) has the molecular formula C20H40O2 and a molecular weight of 316.56 g/mol. Its IUPAC name is 17,17,18,18-tetradeuterioicosanoic acid.

Molecular Properties

Compound Name17,17,18,18-tetradeuterioicosanoic acid
PubChem CID131869358
Molecular FormulaC20H40O2
Molecular Weight316.56 g/mol
Exact Mass316.33
IUPAC Name17,17,18,18-tetradeuterioicosanoic acid
SMILES[2H]C([2H])(CC)C([2H])([2H])CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/i3D2,4D2
InChIKeyVKOBVWXKNCXXDE-KHORGVISSA-N
XLogP7.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.56
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid
CID 25240600
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
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
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of 17,17,18,18-tetradeuterioicosanoic acid?
The IUPAC name of 17,17,18,18-tetradeuterioicosanoic acid (CID 131869358) is 17,17,18,18-tetradeuterioicosanoic acid.
What is the SMILES notation for 17,17,18,18-tetradeuterioicosanoic acid?
The canonical SMILES for 17,17,18,18-tetradeuterioicosanoic acid is [2H]C([2H])(CC)C([2H])([2H])CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17,17,18,18-tetradeuterioicosanoic acid?
The InChIKey is VKOBVWXKNCXXDE-KHORGVISSA-N. The full InChI is InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/i3D2,4D2.
What are the key properties of 17,17,18,18-tetradeuterioicosanoic acid?
17,17,18,18-tetradeuterioicosanoic acid has a molecular weight of 316.56 g/mol, XLogP of 7.11, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17,18,18-tetradeuterioicosanoic acid is sourced from PubChem (CID 131869358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).