2,4-dimethylpentan-3-yl methyl carbonate

C9H18O3 — CID 59320466

IUPAC2,4-dimethylpentan-3-yl methyl carbonate
SMILESCOC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C9H18O3/c1-6(2)8(7(3)4)12-9(10)11-5/h6-8H,1-5H3
InChIKeyWROGMUGPNJJLRW-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.45
Rot. Bonds3

About 2,4-dimethylpentan-3-yl methyl carbonate

2,4-dimethylpentan-3-yl methyl carbonate (PubChem CID 59320466) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl methyl carbonate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl methyl carbonate
PubChem CID59320466
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2,4-dimethylpentan-3-yl methyl carbonate
SMILESCOC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C9H18O3/c1-6(2)8(7(3)4)12-9(10)11-5/h6-8H,1-5H3
InChIKeyWROGMUGPNJJLRW-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl methyl carbonate?
The IUPAC name of 2,4-dimethylpentan-3-yl methyl carbonate (CID 59320466) is 2,4-dimethylpentan-3-yl methyl carbonate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl methyl carbonate?
The canonical SMILES for 2,4-dimethylpentan-3-yl methyl carbonate is COC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl methyl carbonate?
The InChIKey is WROGMUGPNJJLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(2)8(7(3)4)12-9(10)11-5/h6-8H,1-5H3.
What are the key properties of 2,4-dimethylpentan-3-yl methyl carbonate?
2,4-dimethylpentan-3-yl methyl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl methyl carbonate is sourced from PubChem (CID 59320466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).