CID 6826582

C15H24InO6 — CID 6826582

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[In]
InChIInChI=1S/3C5H8O2.In/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;
InChIKeyDAUYBTNODSUKLY-UHFFFAOYSA-N
MW415.17 g/mol
LogP2.73
Rot. Bonds3

About CID 6826582

CID 6826582 (PubChem CID 6826582) has the molecular formula C15H24InO6 and a molecular weight of 415.17 g/mol.

Molecular Properties

Compound NameCID 6826582
PubChem CID6826582
Molecular FormulaC15H24InO6
Molecular Weight415.17 g/mol
Exact Mass415.06
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[In]
InChIInChI=1S/3C5H8O2.In/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;
InChIKeyDAUYBTNODSUKLY-UHFFFAOYSA-N
XLogP2.73
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6826582?
The IUPAC name of CID 6826582 (CID 6826582) is not available.
What is the SMILES notation for CID 6826582?
The canonical SMILES for CID 6826582 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[In].
What is the InChIKey of CID 6826582?
The InChIKey is DAUYBTNODSUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8O2.In/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;.
What are the key properties of CID 6826582?
CID 6826582 has a molecular weight of 415.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6826582 is sourced from PubChem (CID 6826582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).