1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol

C10H18ClNO2 — CID 10966030

IUPAC1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol
SMILESCC(C)C(O)C(Cl)C1=NC(C)(C)CO1
InChIInChI=1S/C10H18ClNO2/c1-6(2)8(13)7(11)9-12-10(3,4)5-14-9/h6-8,13H,5H2,1-4H3
InChIKeyXKLQXBCRUXRWQS-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.82
Rot. Bonds3

About 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol

1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol (PubChem CID 10966030) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol
PubChem CID10966030
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol
SMILESCC(C)C(O)C(Cl)C1=NC(C)(C)CO1
InChIInChI=1S/C10H18ClNO2/c1-6(2)8(13)7(11)9-12-10(3,4)5-14-9/h6-8,13H,5H2,1-4H3
InChIKeyXKLQXBCRUXRWQS-UHFFFAOYSA-N
XLogP1.82
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol?
The IUPAC name of 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol (CID 10966030) is 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol.
What is the SMILES notation for 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol?
The canonical SMILES for 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol is CC(C)C(O)C(Cl)C1=NC(C)(C)CO1.
What is the InChIKey of 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol?
The InChIKey is XKLQXBCRUXRWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-6(2)8(13)7(11)9-12-10(3,4)5-14-9/h6-8,13H,5H2,1-4H3.
What are the key properties of 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol?
1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol has a molecular weight of 219.71 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol is sourced from PubChem (CID 10966030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).