CID 87268776

C16H32O2Tl — CID 87268776

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)O.[Tl]
InChIInChI=1S/C16H32O2.Tl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);
InChIKeyVCVNNBSPCMZEQV-UHFFFAOYSA-N
MW460.81 g/mol
LogP5.17
Rot. Bonds14

About CID 87268776

CID 87268776 (PubChem CID 87268776) has the molecular formula C16H32O2Tl and a molecular weight of 460.81 g/mol.

Molecular Properties

Compound NameCID 87268776
PubChem CID87268776
Molecular FormulaC16H32O2Tl
Molecular Weight460.81 g/mol
Exact Mass461.21
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)O.[Tl]
InChIInChI=1S/C16H32O2.Tl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);
InChIKeyVCVNNBSPCMZEQV-UHFFFAOYSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 55.17
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 CID 87268776?
The IUPAC name of CID 87268776 (CID 87268776) is not available.
What is the SMILES notation for CID 87268776?
The canonical SMILES for CID 87268776 is CCCCCCCCCCCCCCCC(=O)O.[Tl].
What is the InChIKey of CID 87268776?
The InChIKey is VCVNNBSPCMZEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.Tl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);.
What are the key properties of CID 87268776?
CID 87268776 has a molecular weight of 460.81 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87268776 is sourced from PubChem (CID 87268776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).