CID 100939811

C7H15O4 — CID 100939811

IUPAC—
SMILESCC(C)(CC(C)(C)OO)O[O]
InChIInChI=1S/C7H15O4/c1-6(2,10-8)5-7(3,4)11-9/h8H,5H2,1-4H3
InChIKeyHQUAHNGUPOUVCA-UHFFFAOYSA-N
MW163.19 g/mol
LogP1.79
Rot. Bonds4

About CID 100939811

CID 100939811 (PubChem CID 100939811) has the molecular formula C7H15O4 and a molecular weight of 163.19 g/mol.

Molecular Properties

Compound NameCID 100939811
PubChem CID100939811
Molecular FormulaC7H15O4
Molecular Weight163.19 g/mol
Exact Mass163.10
IUPAC Name—
SMILESCC(C)(CC(C)(C)OO)O[O]
InChIInChI=1S/C7H15O4/c1-6(2,10-8)5-7(3,4)11-9/h8H,5H2,1-4H3
InChIKeyHQUAHNGUPOUVCA-UHFFFAOYSA-N
XLogP1.79
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 100939811?
The IUPAC name of CID 100939811 (CID 100939811) is not available.
What is the SMILES notation for CID 100939811?
The canonical SMILES for CID 100939811 is CC(C)(CC(C)(C)OO)O[O].
What is the InChIKey of CID 100939811?
The InChIKey is HQUAHNGUPOUVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4/c1-6(2,10-8)5-7(3,4)11-9/h8H,5H2,1-4H3.
What are the key properties of CID 100939811?
CID 100939811 has a molecular weight of 163.19 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100939811 is sourced from PubChem (CID 100939811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).