carboxy 1,1-diethoxyhexylperoxy carbonate

C12H22O9 — CID 122421997

IUPACcarboxy 1,1-diethoxyhexylperoxy carbonate
SMILESCCCCCC(OCC)(OCC)OOOC(=O)OC(=O)O
InChIInChI=1S/C12H22O9/c1-4-7-8-9-12(16-5-2,17-6-3)20-21-19-11(15)18-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyKXVVIRIJHFWGOX-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.99
Rot. Bonds11

About carboxy 1,1-diethoxyhexylperoxy carbonate

carboxy 1,1-diethoxyhexylperoxy carbonate (PubChem CID 122421997) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is carboxy 1,1-diethoxyhexylperoxy carbonate.

Molecular Properties

Compound Namecarboxy 1,1-diethoxyhexylperoxy carbonate
PubChem CID122421997
Molecular FormulaC12H22O9
Molecular Weight310.30 g/mol
Exact Mass310.13
IUPAC Namecarboxy 1,1-diethoxyhexylperoxy carbonate
SMILESCCCCCC(OCC)(OCC)OOOC(=O)OC(=O)O
InChIInChI=1S/C12H22O9/c1-4-7-8-9-12(16-5-2,17-6-3)20-21-19-11(15)18-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyKXVVIRIJHFWGOX-UHFFFAOYSA-N
XLogP2.99
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze carboxy 1,1-diethoxyhexylperoxy carbonate 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

ruthenium;1,1,1-triethoxydecane
CID 157324278
1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate
CID 88666775
1,1-diethoxydodecyl hydrogen sulfate
CID 22673001
carboxy pentyl carbonate
CID 53484270
2-ethoxy-2-methylnonanoic acid
CID 78969453
carboxy tetradecyl carbonate
CID 140966805
butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710
carboxy 6,6-diethoxyhexylperoxy carbonate
CID 154199537
(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate
CID 139635896
(4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate
CID 151373668
decane;propanoic acid
CID 158826686
tert-butylperoxy octyl carbonate
CID 162720099

Frequently Asked Questions

What is the IUPAC name of carboxy 1,1-diethoxyhexylperoxy carbonate?
The IUPAC name of carboxy 1,1-diethoxyhexylperoxy carbonate (CID 122421997) is carboxy 1,1-diethoxyhexylperoxy carbonate.
What is the SMILES notation for carboxy 1,1-diethoxyhexylperoxy carbonate?
The canonical SMILES for carboxy 1,1-diethoxyhexylperoxy carbonate is CCCCCC(OCC)(OCC)OOOC(=O)OC(=O)O.
What is the InChIKey of carboxy 1,1-diethoxyhexylperoxy carbonate?
The InChIKey is KXVVIRIJHFWGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O9/c1-4-7-8-9-12(16-5-2,17-6-3)20-21-19-11(15)18-10(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of carboxy 1,1-diethoxyhexylperoxy carbonate?
carboxy 1,1-diethoxyhexylperoxy carbonate has a molecular weight of 310.30 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 1,1-diethoxyhexylperoxy carbonate is sourced from PubChem (CID 122421997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).