(1,3,5,7,9-13C5)hexadecanoic acid

C16H32O2 — CID 71309479

IUPAC(1,3,5,7,9-13C5)hexadecanoic acid
SMILESCCCCCCC[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13C](=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)/i8+1,10+1,12+1,14+1,16+1
InChIKeyIPCSVZSSVZVIGE-HOPQZGOYSA-N
MW261.39 g/mol
LogP5.55
Rot. Bonds14

About (1,3,5,7,9-13C5)hexadecanoic acid

(1,3,5,7,9-13C5)hexadecanoic acid (PubChem CID 71309479) has the molecular formula C16H32O2 and a molecular weight of 261.39 g/mol. Its IUPAC name is (1,3,5,7,9-13C5)hexadecanoic acid.

Molecular Properties

Compound Name(1,3,5,7,9-13C5)hexadecanoic acid
PubChem CID71309479
Molecular FormulaC16H32O2
Molecular Weight261.39 g/mol
Exact Mass261.26
IUPAC Name(1,3,5,7,9-13C5)hexadecanoic acid
SMILESCCCCCCC[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13C](=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)/i8+1,10+1,12+1,14+1,16+1
InChIKeyIPCSVZSSVZVIGE-HOPQZGOYSA-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 ≤ 500261.39
LogP ≤ 55.55
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

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
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of (1,3,5,7,9-13C5)hexadecanoic acid?
The IUPAC name of (1,3,5,7,9-13C5)hexadecanoic acid (CID 71309479) is (1,3,5,7,9-13C5)hexadecanoic acid.
What is the SMILES notation for (1,3,5,7,9-13C5)hexadecanoic acid?
The canonical SMILES for (1,3,5,7,9-13C5)hexadecanoic acid is CCCCCCC[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13C](=O)O.
What is the InChIKey of (1,3,5,7,9-13C5)hexadecanoic acid?
The InChIKey is IPCSVZSSVZVIGE-HOPQZGOYSA-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)/i8+1,10+1,12+1,14+1,16+1.
What are the key properties of (1,3,5,7,9-13C5)hexadecanoic acid?
(1,3,5,7,9-13C5)hexadecanoic acid has a molecular weight of 261.39 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 (1,3,5,7,9-13C5)hexadecanoic acid is sourced from PubChem (CID 71309479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).