CID 57421578

C18H36InO2 — CID 57421578

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)O.[In]
InChIInChI=1S/C18H36O2.In/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);
InChIKeyVZOGCRDMKBFIEQ-UHFFFAOYSA-N
MW399.30 g/mol
LogP5.95
Rot. Bonds16

About CID 57421578

CID 57421578 (PubChem CID 57421578) has the molecular formula C18H36InO2 and a molecular weight of 399.30 g/mol.

Molecular Properties

Compound NameCID 57421578
PubChem CID57421578
Molecular FormulaC18H36InO2
Molecular Weight399.30 g/mol
Exact Mass399.18
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)O.[In]
InChIInChI=1S/C18H36O2.In/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);
InChIKeyVZOGCRDMKBFIEQ-UHFFFAOYSA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.30
LogP ≤ 55.95
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 57421578?
The IUPAC name of CID 57421578 (CID 57421578) is not available.
What is the SMILES notation for CID 57421578?
The canonical SMILES for CID 57421578 is CCCCCCCCCCCCCCCCCC(=O)O.[In].
What is the InChIKey of CID 57421578?
The InChIKey is VZOGCRDMKBFIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.In/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);.
What are the key properties of CID 57421578?
CID 57421578 has a molecular weight of 399.30 g/mol, XLogP of 5.95, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57421578 is sourced from PubChem (CID 57421578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).