2-methylhexan-2-yloxy hydrogen carbonate

C8H16O4 — CID 87195122

IUPAC2-methylhexan-2-yloxy hydrogen carbonate
SMILESCCCCC(C)(C)OOC(=O)O
InChIInChI=1S/C8H16O4/c1-4-5-6-8(2,3)12-11-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeyCQFGAHQZKQZAOY-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.58
Rot. Bonds5

About 2-methylhexan-2-yloxy hydrogen carbonate

2-methylhexan-2-yloxy hydrogen carbonate (PubChem CID 87195122) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-methylhexan-2-yloxy hydrogen carbonate.

Molecular Properties

Compound Name2-methylhexan-2-yloxy hydrogen carbonate
PubChem CID87195122
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2-methylhexan-2-yloxy hydrogen carbonate
SMILESCCCCC(C)(C)OOC(=O)O
InChIInChI=1S/C8H16O4/c1-4-5-6-8(2,3)12-11-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeyCQFGAHQZKQZAOY-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.58
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'}

Analyze 2-methylhexan-2-yloxy 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

2-methylhexan-2-yl nonaneperoxoate
CID 101276253
2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid
CID 22750591
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430
2-methylheptan-2-yloxy prop-2-enyl carbonate
CID 54006336
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
4-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263047
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
2-butyl-2-methylhexanoic acid
CID 15930803
2-methylhexan-2-yl N-aminocarbamate
CID 163750703

Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yloxy hydrogen carbonate?
The IUPAC name of 2-methylhexan-2-yloxy hydrogen carbonate (CID 87195122) is 2-methylhexan-2-yloxy hydrogen carbonate.
What is the SMILES notation for 2-methylhexan-2-yloxy hydrogen carbonate?
The canonical SMILES for 2-methylhexan-2-yloxy hydrogen carbonate is CCCCC(C)(C)OOC(=O)O.
What is the InChIKey of 2-methylhexan-2-yloxy hydrogen carbonate?
The InChIKey is CQFGAHQZKQZAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-5-6-8(2,3)12-11-7(9)10/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 2-methylhexan-2-yloxy hydrogen carbonate?
2-methylhexan-2-yloxy hydrogen carbonate has a molecular weight of 176.21 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-2-yloxy hydrogen carbonate is sourced from PubChem (CID 87195122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).