2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one

C10H18O4 — CID 550949

IUPAC2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one
SMILESCC(O)C1(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O4/c1-6(11)10(5)7(12)13-8(14-10)9(2,3)4/h6,8,11H,1-5H3
InChIKeyJNGXPWGZGUWGMH-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.07
Rot. Bonds1

About 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one

2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one (PubChem CID 550949) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one
PubChem CID550949
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one
SMILESCC(O)C1(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O4/c1-6(11)10(5)7(12)13-8(14-10)9(2,3)4/h6,8,11H,1-5H3
InChIKeyJNGXPWGZGUWGMH-UHFFFAOYSA-N
XLogP1.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,4,5-Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 14530204
Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 67255291
2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
CID 10899674
2-t-Butyl-5-hydroxymethyl-5-methyl-[1,3]dioxolan-4-one
CID 554337
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
Erythro-2,3-(isopropylidenedioxy)-2-methylvaleric acid
CID 85393293
(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 102205059
(s)-Ethyl 2-(hydroxymethyl)-2-(methoxymethoxy)butanoate
CID 129843703
(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilylethyl]-5-methyl-1,3-dioxolan-4-one
CID 134998093
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate
CID 101034850
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
CID 101034861

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one (CID 550949) is 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one is CC(O)C1(C)OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one?
The InChIKey is JNGXPWGZGUWGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-6(11)10(5)7(12)13-8(14-10)9(2,3)4/h6,8,11H,1-5H3.
What are the key properties of 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one?
2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one has a molecular weight of 202.25 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(1-hydroxyethyl)-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 550949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).