4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one

C9H16O4 — CID 129073905

IUPAC4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one
SMILESCC(O)C(C)(O)C1OC(=O)C1(C)C
InChIInChI=1S/C9H16O4/c1-5(10)9(4,12)6-8(2,3)7(11)13-6/h5-6,10,12H,1-4H3
InChIKeyNCAOADKILMUCJB-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.07
Rot. Bonds2

About 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one

4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one (PubChem CID 129073905) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one.

Molecular Properties

Compound Name4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one
PubChem CID129073905
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one
SMILESCC(O)C(C)(O)C1OC(=O)C1(C)C
InChIInChI=1S/C9H16O4/c1-5(10)9(4,12)6-8(2,3)7(11)13-6/h5-6,10,12H,1-4H3
InChIKeyNCAOADKILMUCJB-UHFFFAOYSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
CID 10654873
(4R)-4-[(1S)-1-methoxyethyl]-3,3-dimethyloxetan-2-one
CID 10487150
(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
CID 95003089
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid
CID 130144805
diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158193630
(2S)-3,3-dimethyl-5-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-ol
CID 57067427
(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one
CID 102455178
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
CID 46832767
3-(dimethylamino)-3-methylbutan-2-ol
CID 59861746
4-tert-butyl-4-methyl-1,3-oxazolidine-2,5-dione
CID 11126720

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one?
The IUPAC name of 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one (CID 129073905) is 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one.
What is the SMILES notation for 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one?
The canonical SMILES for 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one is CC(O)C(C)(O)C1OC(=O)C1(C)C.
What is the InChIKey of 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one?
The InChIKey is NCAOADKILMUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5(10)9(4,12)6-8(2,3)7(11)13-6/h5-6,10,12H,1-4H3.
What are the key properties of 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one?
4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one has a molecular weight of 188.22 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one is sourced from PubChem (CID 129073905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).