propan-2-yloxymethyl butanoate

C8H16O3 — CID 87360583

IUPACpropan-2-yloxymethyl butanoate
SMILESCCCC(=O)OCOC(C)C
InChIInChI=1S/C8H16O3/c1-4-5-8(9)11-6-10-7(2)3/h7H,4-6H2,1-3H3
InChIKeyLMNQGLXJAJTAJG-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.71
Rot. Bonds5

About propan-2-yloxymethyl butanoate

propan-2-yloxymethyl butanoate (PubChem CID 87360583) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is propan-2-yloxymethyl butanoate.

Molecular Properties

Compound Namepropan-2-yloxymethyl butanoate
PubChem CID87360583
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namepropan-2-yloxymethyl butanoate
SMILESCCCC(=O)OCOC(C)C
InChIInChI=1S/C8H16O3/c1-4-5-8(9)11-6-10-7(2)3/h7H,4-6H2,1-3H3
InChIKeyLMNQGLXJAJTAJG-UHFFFAOYSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminopropyl butanoate
CID 87536199
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
methane;methoxymethyl butanoate
CID 159855538
2-butanoyloxyethyl butanoate;methane
CID 161018761
propyl 5-propan-2-yloxypentanoate
CID 161272990
[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate
CID 19753409
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276
2-[2-(2-butanoyloxypropoxy)propoxy]propyl butanoate
CID 139914306
methane;propyl butanoate
CID 157187060
chloromethyl butanoate
CID 2725008

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxymethyl butanoate?
The IUPAC name of propan-2-yloxymethyl butanoate (CID 87360583) is propan-2-yloxymethyl butanoate.
What is the SMILES notation for propan-2-yloxymethyl butanoate?
The canonical SMILES for propan-2-yloxymethyl butanoate is CCCC(=O)OCOC(C)C.
What is the InChIKey of propan-2-yloxymethyl butanoate?
The InChIKey is LMNQGLXJAJTAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-5-8(9)11-6-10-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of propan-2-yloxymethyl butanoate?
propan-2-yloxymethyl butanoate has a molecular weight of 160.21 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxymethyl butanoate is sourced from PubChem (CID 87360583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).