CID 172713321

C11H22KO3 — CID 172713321

IUPAC—
SMILESCC(C)(C)CCC(=O)OOC(C)(C)C.[K]
InChIInChI=1S/C11H22O3.K/c1-10(2,3)8-7-9(12)13-14-11(4,5)6;/h7-8H2,1-6H3;
InChIKeyFNNGBNUEYGNTOH-UHFFFAOYSA-N
MW241.39 g/mol
LogP2.71
Rot. Bonds3

About CID 172713321

CID 172713321 (PubChem CID 172713321) has the molecular formula C11H22KO3 and a molecular weight of 241.39 g/mol.

Molecular Properties

Compound NameCID 172713321
PubChem CID172713321
Molecular FormulaC11H22KO3
Molecular Weight241.39 g/mol
Exact Mass241.12
IUPAC Name—
SMILESCC(C)(C)CCC(=O)OOC(C)(C)C.[K]
InChIInChI=1S/C11H22O3.K/c1-10(2,3)8-7-9(12)13-14-11(4,5)6;/h7-8H2,1-6H3;
InChIKeyFNNGBNUEYGNTOH-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 172713321 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate
CID 175704891
ditert-butyl dodecanediperoxoate
CID 56843822
CID 102504772
CID 102504772
tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
CID 71357143
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
tert-butyl 3-carbonochloridoyloxypropaneperoxoate
CID 20559661
acetyl 4,4-dimethylpentanoate
CID 141030894
tert-butyl 2-methoxyethaneperoxoate
CID 22323612
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
butoxy 4,4-dimethylpentaneperoxoate
CID 87448665
(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
CID 87844016
(2-tert-butylperoxy-2-oxoethyl)phosphonic acid
CID 71396047

Frequently Asked Questions

What is the IUPAC name of CID 172713321?
The IUPAC name of CID 172713321 (CID 172713321) is not available.
What is the SMILES notation for CID 172713321?
The canonical SMILES for CID 172713321 is CC(C)(C)CCC(=O)OOC(C)(C)C.[K].
What is the InChIKey of CID 172713321?
The InChIKey is FNNGBNUEYGNTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3.K/c1-10(2,3)8-7-9(12)13-14-11(4,5)6;/h7-8H2,1-6H3;.
What are the key properties of CID 172713321?
CID 172713321 has a molecular weight of 241.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172713321 is sourced from PubChem (CID 172713321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).