heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole

C13H25NO2 — CID 144572827

IUPACheptane;5-(methoxymethyl)-3-methyl-1,2-oxazole
SMILESCCCCCCC.COCc1cc(C)no1
InChIInChI=1S/C7H16.C6H9NO2/c1-3-5-7-6-4-2;1-5-3-6(4-8-2)9-7-5/h3-7H2,1-2H3;3H,4H2,1-2H3
InChIKeyQVEVBJPAIYAGBB-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.11
Rot. Bonds6

About heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole

heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole (PubChem CID 144572827) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole.

Molecular Properties

Compound Nameheptane;5-(methoxymethyl)-3-methyl-1,2-oxazole
PubChem CID144572827
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameheptane;5-(methoxymethyl)-3-methyl-1,2-oxazole
SMILESCCCCCCC.COCc1cc(C)no1
InChIInChI=1S/C7H16.C6H9NO2/c1-3-5-7-6-4-2;1-5-3-6(4-8-2)9-7-5/h3-7H2,1-2H3;3H,4H2,1-2H3
InChIKeyQVEVBJPAIYAGBB-UHFFFAOYSA-N
XLogP4.11
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole?
The IUPAC name of heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole (CID 144572827) is heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole.
What is the SMILES notation for heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole?
The canonical SMILES for heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole is CCCCCCC.COCc1cc(C)no1.
What is the InChIKey of heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole?
The InChIKey is QVEVBJPAIYAGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C6H9NO2/c1-3-5-7-6-4-2;1-5-3-6(4-8-2)9-7-5/h3-7H2,1-2H3;3H,4H2,1-2H3.
What are the key properties of heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole?
heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole has a molecular weight of 227.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;5-(methoxymethyl)-3-methyl-1,2-oxazole is sourced from PubChem (CID 144572827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).