3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one

C9H15NO2 — CID 11030252

IUPAC3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one
SMILESCCC(C)(CC)C1=NOC(=O)C1
InChIInChI=1S/C9H15NO2/c1-4-9(3,5-2)7-6-8(11)12-10-7/h4-6H2,1-3H3
InChIKeyDEMJYGRMLPQRSJ-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.12
Rot. Bonds3

About 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one

3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one (PubChem CID 11030252) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one
PubChem CID11030252
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one
SMILESCCC(C)(CC)C1=NOC(=O)C1
InChIInChI=1S/C9H15NO2/c1-4-9(3,5-2)7-6-8(11)12-10-7/h4-6H2,1-3H3
InChIKeyDEMJYGRMLPQRSJ-UHFFFAOYSA-N
XLogP2.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)-4H-1,2-oxazol-5-one
CID 58439480
3-Tert-butyl-4,5-dihydro-1,2-oxazol-5-one
CID 4669289
3a-methyl-4,5,6,7-tetrahydrobenzo[c]isoxazol-3(3aH)-one
CID 67285960
3-(3,4,5-Trimethylpyrazol-4-yl)propanoic acid
CID 68200152
3-cyclopropyl-4-methyl-4H-1,2-oxazol-5-one
CID 83845395
3-(4,4-dimethylpentyl)-4H-1,2-oxazol-5-one
CID 89777021
3-(3,3-dimethylbutyl)-4H-1,2-oxazol-5-one
CID 89777317
Ethyl 2-methoxyimino-1-methylcyclopentane-1-carboxylate
CID 92009830
4-(cyclopropylmethyl)-3-methyl-4H-1,2-oxazol-5-one
CID 139408537
methyl 1-(N-methoxy-C-methylcarbonimidoyl)cyclopentane-1-carboxylate
CID 140078911
Lithium 2-methoxyimino-1-methylcyclopentane-1-carboxylate
CID 140078930
(4E)-4-hydroxyimino-5,5-dimethylhexanoic acid
CID 145350573

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one (CID 11030252) is 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one is CCC(C)(CC)C1=NOC(=O)C1.
What is the InChIKey of 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one?
The InChIKey is DEMJYGRMLPQRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-9(3,5-2)7-6-8(11)12-10-7/h4-6H2,1-3H3.
What are the key properties of 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one?
3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one has a molecular weight of 169.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 11030252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).