(11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid

C16H32O2 — CID 25240600

IUPAC(11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid
SMILES[2H][C@H](CCCCC)C([2H])([2H])C([2H])([2H])CCCCCCCC(=O)O
InChIInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i6D,7D2,8D2/t6-/m1/s1
InChIKeyIPCSVZSSVZVIGE-MOGISNSPSA-N
MW261.46 g/mol
LogP5.55
Rot. Bonds14

About (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid

(11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid (PubChem CID 25240600) has the molecular formula C16H32O2 and a molecular weight of 261.46 g/mol. Its IUPAC name is (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid.

Molecular Properties

Compound Name(11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid
PubChem CID25240600
Molecular FormulaC16H32O2
Molecular Weight261.46 g/mol
Exact Mass261.27
IUPAC Name(11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid
SMILES[2H][C@H](CCCCC)C([2H])([2H])C([2H])([2H])CCCCCCCC(=O)O
InChIInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i6D,7D2,8D2/t6-/m1/s1
InChIKeyIPCSVZSSVZVIGE-MOGISNSPSA-N
XLogP5.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17,17,18,18-tetradeuterioicosanoic acid
CID 131869358
4-deuteriooctanoic acid
CID 175705635
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

Frequently Asked Questions

What is the IUPAC name of (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid?
The IUPAC name of (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid (CID 25240600) is (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid.
What is the SMILES notation for (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid?
The canonical SMILES for (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid is [2H][C@H](CCCCC)C([2H])([2H])C([2H])([2H])CCCCCCCC(=O)O.
What is the InChIKey of (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid?
The InChIKey is IPCSVZSSVZVIGE-MOGISNSPSA-N. The full InChI is InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i6D,7D2,8D2/t6-/m1/s1.
What are the key properties of (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid?
(11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid has a molecular weight of 261.46 g/mol, XLogP of 5.55, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-9,9,10,10,11-pentadeuteriohexadecanoic acid is sourced from PubChem (CID 25240600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).