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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Related Compounds

3,3-dimethyl-5-propan-2-yl-2H-1,4-oxazin-6-one
CID 86227487
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylprop-2-en-1-ol
CID 101346509
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpropan-1-one
CID 86102954
(3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol
CID 11780164
cyclopentyl-[4-[1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl]phenyl]methanone
CID 57178800
2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole
CID 13410462
1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]ethanol
CID 54101058
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl N-(3,4-dichlorophenyl)carbamate
CID 13124995
2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
CID 11150250
1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]ethanol
CID 19781583
4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole
CID 23348000
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl N-(2-chloro-3-methylphenyl)carbamate
CID 13144018

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).