methyl pentan-3-yloxymethyl carbonate

C8H16O4 — CID 89015667

IUPACmethyl pentan-3-yloxymethyl carbonate
SMILESCCC(CC)OCOC(=O)OC
InChIInChI=1S/C8H16O4/c1-4-7(5-2)11-6-12-8(9)10-3/h7H,4-6H2,1-3H3
InChIKeyDZDFQJLRTGDXGS-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.93
Rot. Bonds5

About methyl pentan-3-yloxymethyl carbonate

methyl pentan-3-yloxymethyl carbonate (PubChem CID 89015667) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl pentan-3-yloxymethyl carbonate.

Molecular Properties

Compound Namemethyl pentan-3-yloxymethyl carbonate
PubChem CID89015667
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namemethyl pentan-3-yloxymethyl carbonate
SMILESCCC(CC)OCOC(=O)OC
InChIInChI=1S/C8H16O4/c1-4-7(5-2)11-6-12-8(9)10-3/h7H,4-6H2,1-3H3
InChIKeyDZDFQJLRTGDXGS-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl pentan-3-yloxymethyl carbonate?
The IUPAC name of methyl pentan-3-yloxymethyl carbonate (CID 89015667) is methyl pentan-3-yloxymethyl carbonate.
What is the SMILES notation for methyl pentan-3-yloxymethyl carbonate?
The canonical SMILES for methyl pentan-3-yloxymethyl carbonate is CCC(CC)OCOC(=O)OC.
What is the InChIKey of methyl pentan-3-yloxymethyl carbonate?
The InChIKey is DZDFQJLRTGDXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-7(5-2)11-6-12-8(9)10-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl pentan-3-yloxymethyl carbonate?
methyl pentan-3-yloxymethyl carbonate has a molecular weight of 176.21 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pentan-3-yloxymethyl carbonate is sourced from PubChem (CID 89015667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).