CID 87085873

C24H48CaO2 — CID 87085873

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca]
InChIInChI=1S/C24H48O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26;/h2-23H2,1H3,(H,25,26);
InChIKeyZPCRNQFPHQWUGA-UHFFFAOYSA-N
MW408.72 g/mol
LogP8.29
Rot. Bonds22

About CID 87085873

CID 87085873 (PubChem CID 87085873) has the molecular formula C24H48CaO2 and a molecular weight of 408.72 g/mol.

Molecular Properties

Compound NameCID 87085873
PubChem CID87085873
Molecular FormulaC24H48CaO2
Molecular Weight408.72 g/mol
Exact Mass408.33
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca]
InChIInChI=1S/C24H48O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26;/h2-23H2,1H3,(H,25,26);
InChIKeyZPCRNQFPHQWUGA-UHFFFAOYSA-N
XLogP8.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 58.29
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

CID 131879408
CID 131879408
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
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of CID 87085873?
The IUPAC name of CID 87085873 (CID 87085873) is not available.
What is the SMILES notation for CID 87085873?
The canonical SMILES for CID 87085873 is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca].
What is the InChIKey of CID 87085873?
The InChIKey is ZPCRNQFPHQWUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26;/h2-23H2,1H3,(H,25,26);.
What are the key properties of CID 87085873?
CID 87085873 has a molecular weight of 408.72 g/mol, XLogP of 8.29, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87085873 is sourced from PubChem (CID 87085873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).