methyl 1-propoxypropan-2-yl carbonate

C8H16O4 — CID 87202902

IUPACmethyl 1-propoxypropan-2-yl carbonate
SMILESCCCOCC(C)OC(=O)OC
InChIInChI=1S/C8H16O4/c1-4-5-11-6-7(2)12-8(9)10-3/h7H,4-6H2,1-3H3
InChIKeyNTNUNUSRLMIITK-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.58
Rot. Bonds5

About methyl 1-propoxypropan-2-yl carbonate

methyl 1-propoxypropan-2-yl carbonate (PubChem CID 87202902) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 1-propoxypropan-2-yl carbonate.

Molecular Properties

Compound Namemethyl 1-propoxypropan-2-yl carbonate
PubChem CID87202902
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namemethyl 1-propoxypropan-2-yl carbonate
SMILESCCCOCC(C)OC(=O)OC
InChIInChI=1S/C8H16O4/c1-4-5-11-6-7(2)12-8(9)10-3/h7H,4-6H2,1-3H3
InChIKeyNTNUNUSRLMIITK-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-propoxypropan-2-yl carbonate?
The IUPAC name of methyl 1-propoxypropan-2-yl carbonate (CID 87202902) is methyl 1-propoxypropan-2-yl carbonate.
What is the SMILES notation for methyl 1-propoxypropan-2-yl carbonate?
The canonical SMILES for methyl 1-propoxypropan-2-yl carbonate is CCCOCC(C)OC(=O)OC.
What is the InChIKey of methyl 1-propoxypropan-2-yl carbonate?
The InChIKey is NTNUNUSRLMIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-5-11-6-7(2)12-8(9)10-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 1-propoxypropan-2-yl carbonate?
methyl 1-propoxypropan-2-yl carbonate has a molecular weight of 176.21 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propoxypropan-2-yl carbonate is sourced from PubChem (CID 87202902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).