2,4-dimethyloctan-4-yl hydrogen carbonate

C11H22O3 — CID 175223013

IUPAC2,4-dimethyloctan-4-yl hydrogen carbonate
SMILESCCCCC(C)(CC(C)C)OC(=O)O
InChIInChI=1S/C11H22O3/c1-5-6-7-11(4,8-9(2)3)14-10(12)13/h9H,5-8H2,1-4H3,(H,12,13)
InChIKeyICQMLAOHHWAROZ-UHFFFAOYSA-N
MW202.29 g/mol
LogP3.68
Rot. Bonds6

About 2,4-dimethyloctan-4-yl hydrogen carbonate

2,4-dimethyloctan-4-yl hydrogen carbonate (PubChem CID 175223013) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2,4-dimethyloctan-4-yl hydrogen carbonate.

Molecular Properties

Compound Name2,4-dimethyloctan-4-yl hydrogen carbonate
PubChem CID175223013
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2,4-dimethyloctan-4-yl hydrogen carbonate
SMILESCCCCC(C)(CC(C)C)OC(=O)O
InChIInChI=1S/C11H22O3/c1-5-6-7-11(4,8-9(2)3)14-10(12)13/h9H,5-8H2,1-4H3,(H,12,13)
InChIKeyICQMLAOHHWAROZ-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyloctan-4-yl 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

2,4-dimethyloctan-4-yl acetate
CID 13307726
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
tert-butyl hydrogen carbonate;octane
CID 174792423
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
5,8-dimethyldecan-5-yl prop-2-enoate
CID 175185909
propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate
CID 174413774
5-butylnonan-5-yl methyl carbonate
CID 141441033
2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
2-methylhexan-2-yl 2-hydroxypropanoate
CID 140737636
carboxyoxy (5-methyl-1-oxononan-5-yl) carbonate
CID 174993698
2,2,4-trimethylpentyl dodecanoate
CID 3018230

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyloctan-4-yl hydrogen carbonate?
The IUPAC name of 2,4-dimethyloctan-4-yl hydrogen carbonate (CID 175223013) is 2,4-dimethyloctan-4-yl hydrogen carbonate.
What is the SMILES notation for 2,4-dimethyloctan-4-yl hydrogen carbonate?
The canonical SMILES for 2,4-dimethyloctan-4-yl hydrogen carbonate is CCCCC(C)(CC(C)C)OC(=O)O.
What is the InChIKey of 2,4-dimethyloctan-4-yl hydrogen carbonate?
The InChIKey is ICQMLAOHHWAROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-6-7-11(4,8-9(2)3)14-10(12)13/h9H,5-8H2,1-4H3,(H,12,13).
What are the key properties of 2,4-dimethyloctan-4-yl hydrogen carbonate?
2,4-dimethyloctan-4-yl hydrogen carbonate has a molecular weight of 202.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyloctan-4-yl hydrogen carbonate is sourced from PubChem (CID 175223013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).