4-tert-butyl-3,3-dimethyloxetan-2-one

C9H16O2 — CID 10329510

IUPAC4-tert-butyl-3,3-dimethyloxetan-2-one
SMILESCC(C)(C)C1OC(=O)C1(C)C
InChIInChI=1S/C9H16O2/c1-8(2,3)6-9(4,5)7(10)11-6/h6H,1-5H3
InChIKeyVCRBVPKKEJMUOV-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.98
Rot. Bonds

About 4-tert-butyl-3,3-dimethyloxetan-2-one

4-tert-butyl-3,3-dimethyloxetan-2-one (PubChem CID 10329510) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-tert-butyl-3,3-dimethyloxetan-2-one.

Molecular Properties

Compound Name4-tert-butyl-3,3-dimethyloxetan-2-one
PubChem CID10329510
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-tert-butyl-3,3-dimethyloxetan-2-one
SMILESCC(C)(C)C1OC(=O)C1(C)C
InChIInChI=1S/C9H16O2/c1-8(2,3)6-9(4,5)7(10)11-6/h6H,1-5H3
InChIKeyVCRBVPKKEJMUOV-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl pivaloylacetate
CID 86950
Ethyl 2,2-dimethylpentanoate
CID 521837
Ethyl 4,4-dimethylpentanoate
CID 15054024
Butyl neoheptanoate
CID 106418
Ethyl 2,2-dimethyl-3-oxopentanoate
CID 533709
Propyl 4,4-dimethyl-3-oxopentanoate
CID 545328
Ethyl 2,2,4-trimethyl-3-oxopentanoate
CID 222200
2,2-Dimethyl-3-(propan-2-yloxy)cyclobutan-1-one
CID 66367847
1-[(Propan-2-yloxy)methyl]cyclobutane-1-carboxylic acid
CID 97033937
4-Tert-butyloxetan-2-one
CID 9793767
4-Propan-2-yloxetan-2-one
CID 10219406
(3R,4R)-3-methyl-4-propan-2-yloxetan-2-one
CID 10582799

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,3-dimethyloxetan-2-one?
The IUPAC name of 4-tert-butyl-3,3-dimethyloxetan-2-one (CID 10329510) is 4-tert-butyl-3,3-dimethyloxetan-2-one.
What is the SMILES notation for 4-tert-butyl-3,3-dimethyloxetan-2-one?
The canonical SMILES for 4-tert-butyl-3,3-dimethyloxetan-2-one is CC(C)(C)C1OC(=O)C1(C)C.
What is the InChIKey of 4-tert-butyl-3,3-dimethyloxetan-2-one?
The InChIKey is VCRBVPKKEJMUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(2,3)6-9(4,5)7(10)11-6/h6H,1-5H3.
What are the key properties of 4-tert-butyl-3,3-dimethyloxetan-2-one?
4-tert-butyl-3,3-dimethyloxetan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,3-dimethyloxetan-2-one is sourced from PubChem (CID 10329510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).