2,4,4-trimethylpentan-2-yloxy hydrogen carbonate

C9H18O4 — CID 88797430

IUPAC2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
SMILESCC(C)(C)CC(C)(C)OOC(=O)O
InChIInChI=1S/C9H18O4/c1-8(2,3)6-9(4,5)13-12-7(10)11/h6H2,1-5H3,(H,10,11)
InChIKeyCZXANMXEQNICMM-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.83
Rot. Bonds3

About 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate

2,4,4-trimethylpentan-2-yloxy hydrogen carbonate (PubChem CID 88797430) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
PubChem CID88797430
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
SMILESCC(C)(C)CC(C)(C)OOC(=O)O
InChIInChI=1S/C9H18O4/c1-8(2,3)6-9(4,5)13-12-7(10)11/h6H2,1-5H3,(H,10,11)
InChIKeyCZXANMXEQNICMM-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.83
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'}

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Related Compounds

[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
CID 14205159
2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate
CID 154107476
2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
CID 139639655
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate
CID 161135597
2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate
CID 54138862
2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
CID 139746819
2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate
CID 54405224
1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate
CID 18372104
2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane
CID 139945274
2-ethylperoxy-2,4,4-trimethylpentane
CID 141398016
[2,4-dimethyl-4-(2,4,4-trimethylpentan-2-yloxy)pentan-2-yl] 2,2,4,4-tetramethylpentanoate
CID 145316987

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate?
The IUPAC name of 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate (CID 88797430) is 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate is CC(C)(C)CC(C)(C)OOC(=O)O.
What is the InChIKey of 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate?
The InChIKey is CZXANMXEQNICMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-8(2,3)6-9(4,5)13-12-7(10)11/h6H2,1-5H3,(H,10,11).
What are the key properties of 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate?
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate has a molecular weight of 190.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yloxy hydrogen carbonate is sourced from PubChem (CID 88797430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).