carboxy 6,6-diethoxyhexylperoxy carbonate

C12H22O9 — CID 154199537

IUPACcarboxy 6,6-diethoxyhexylperoxy carbonate
SMILESCCOC(CCCCCOOOC(=O)OC(=O)O)OCC
InChIInChI=1S/C12H22O9/c1-3-16-10(17-4-2)8-6-5-7-9-18-21-20-12(15)19-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyVPFZEYNQWKBZAH-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.64
Rot. Bonds12

About carboxy 6,6-diethoxyhexylperoxy carbonate

carboxy 6,6-diethoxyhexylperoxy carbonate (PubChem CID 154199537) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is carboxy 6,6-diethoxyhexylperoxy carbonate.

Molecular Properties

Compound Namecarboxy 6,6-diethoxyhexylperoxy carbonate
PubChem CID154199537
Molecular FormulaC12H22O9
Molecular Weight310.30 g/mol
Exact Mass310.13
IUPAC Namecarboxy 6,6-diethoxyhexylperoxy carbonate
SMILESCCOC(CCCCCOOOC(=O)OC(=O)O)OCC
InChIInChI=1S/C12H22O9/c1-3-16-10(17-4-2)8-6-5-7-9-18-21-20-12(15)19-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyVPFZEYNQWKBZAH-UHFFFAOYSA-N
XLogP2.64
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.64
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 6,6-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

carboxy 2-ethoxybutylperoxy carbonate
CID 175477592
butoxyperoxycarbonyl butylperoxy carbonate
CID 87090676
bis(butylperoxy) carbonate
CID 87894849
6,6-diethoxyhexanoic acid;indigane
CID 175089271
hydroxy octylperoxy carbonate
CID 140560938
2-(10,10-diethoxydecyl)butanedioic acid
CID 175433679
5,5-diethoxypentyl 2-methylprop-2-enoate
CID 123206494
N-(8,8-diethoxyoctoxy)methanamine
CID 143819470
octoxyperoxy hydrogen carbonate
CID 23448449
bis(4,4-diethoxybutyl) heptanedioate
CID 139990604
undecylperoxyperoxy hydrogen carbonate
CID 18427254
heptoxyperoxyperoxy hydrogen carbonate
CID 19818711

Frequently Asked Questions

What is the IUPAC name of carboxy 6,6-diethoxyhexylperoxy carbonate?
The IUPAC name of carboxy 6,6-diethoxyhexylperoxy carbonate (CID 154199537) is carboxy 6,6-diethoxyhexylperoxy carbonate.
What is the SMILES notation for carboxy 6,6-diethoxyhexylperoxy carbonate?
The canonical SMILES for carboxy 6,6-diethoxyhexylperoxy carbonate is CCOC(CCCCCOOOC(=O)OC(=O)O)OCC.
What is the InChIKey of carboxy 6,6-diethoxyhexylperoxy carbonate?
The InChIKey is VPFZEYNQWKBZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O9/c1-3-16-10(17-4-2)8-6-5-7-9-18-21-20-12(15)19-11(13)14/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of carboxy 6,6-diethoxyhexylperoxy carbonate?
carboxy 6,6-diethoxyhexylperoxy carbonate has a molecular weight of 310.30 g/mol, XLogP of 2.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 6,6-diethoxyhexylperoxy carbonate is sourced from PubChem (CID 154199537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).