(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate

C13H26O5 — CID 87238700

IUPAC(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate
SMILESCCCCC(CC)C(OOOC(=O)O)C(C)(C)C
InChIInChI=1S/C13H26O5/c1-6-8-9-10(7-2)11(13(3,4)5)16-18-17-12(14)15/h10-11H,6-9H2,1-5H3,(H,14,15)
InChIKeyZUAAIDUNTJPTCG-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.18
Rot. Bonds8

About (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate

(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate (PubChem CID 87238700) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate.

Molecular Properties

Compound Name(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate
PubChem CID87238700
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate
SMILESCCCCC(CC)C(OOOC(=O)O)C(C)(C)C
InChIInChI=1S/C13H26O5/c1-6-8-9-10(7-2)11(13(3,4)5)16-18-17-12(14)15/h10-11H,6-9H2,1-5H3,(H,14,15)
InChIKeyZUAAIDUNTJPTCG-UHFFFAOYSA-N
XLogP4.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen 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

6-ethyldecan-5-yloxy hydrogen carbonate
CID 87793236
(4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate
CID 18314287
5-ethylundecan-6-yloxy hydrogen carbonate
CID 87718198
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]heptanoic acid
CID 170564896
3-(1-tert-butylperoxyethyl)heptanoic acid
CID 175380772
3-ethyl-2-(hydroxymethyl)octanoic acid
CID 87114764
butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate
CID 175971829
(2-ethyl-1-phenylhexyl) hydrogen carbonate
CID 176898720
ethane;(3R)-3-ethyl-2-methylheptane
CID 166461427
5,7-diethylundecan-6-ol
CID 89253066

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate?
The IUPAC name of (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate (CID 87238700) is (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate.
What is the SMILES notation for (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate?
The canonical SMILES for (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate is CCCCC(CC)C(OOOC(=O)O)C(C)(C)C.
What is the InChIKey of (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate?
The InChIKey is ZUAAIDUNTJPTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-6-8-9-10(7-2)11(13(3,4)5)16-18-17-12(14)15/h10-11H,6-9H2,1-5H3,(H,14,15).
What are the key properties of (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate?
(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate has a molecular weight of 262.35 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate is sourced from PubChem (CID 87238700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).