methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C10H17NO3 — CID 67601508

IUPACmethyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCCCCC1=NOC(C(=O)OC)C1
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-8-7-9(14-11-8)10(12)13-2/h9H,3-7H2,1-2H3
InChIKeyPARWWIKMBHKOLA-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.88
Rot. Bonds5

About methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 67601508) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID67601508
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCCCCC1=NOC(C(=O)OC)C1
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-8-7-9(14-11-8)10(12)13-2/h9H,3-7H2,1-2H3
InChIKeyPARWWIKMBHKOLA-UHFFFAOYSA-N
XLogP1.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.88
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 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 67601508) is methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate is CCCCCC1=NOC(C(=O)OC)C1.
What is the InChIKey of methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is PARWWIKMBHKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-5-6-8-7-9(14-11-8)10(12)13-2/h9H,3-7H2,1-2H3.
What are the key properties of methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pentyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 67601508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).