5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one

C11H20O4 — CID 13435143

IUPAC5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)C(C)(C(O)C(C)(C)C)O1
InChIInChI=1S/C11H20O4/c1-9(2,3)7(12)11(6)8(13)14-10(4,5)15-11/h7,12H,1-6H3
InChIKeyFMVVLQBICMVDBQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.46
Rot. Bonds1

About 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one

5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one (PubChem CID 13435143) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
PubChem CID13435143
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)C(C)(C(O)C(C)(C)C)O1
InChIInChI=1S/C11H20O4/c1-9(2,3)7(12)11(6)8(13)14-10(4,5)15-11/h7,12H,1-6H3
InChIKeyFMVVLQBICMVDBQ-UHFFFAOYSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.46
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
(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate
CID 52987879
ethyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoate
CID 101582412
Methyl 3-hydroxy-2,2-dimethoxy-4-methylpentanoate
CID 338810
ethyl (2S,3S)-3-hydroxy-4,4-dimethyloxolane-2-carboxylate
CID 11030564
(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11460073
ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate
CID 11805767
(4S,5S)-2,2,5-trimethyl-4-propan-2-yl-1,3-dioxolane-4-carboxylic acid
CID 57413489
Erythro-2,3-(isopropylidenedioxy)-2-methylvaleric acid
CID 85393293
(3R,5S,6S)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159526
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoate
CID 101582414

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The IUPAC name of 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one (CID 13435143) is 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The canonical SMILES for 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one is CC1(C)OC(=O)C(C)(C(O)C(C)(C)C)O1.
What is the InChIKey of 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The InChIKey is FMVVLQBICMVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-9(2,3)7(12)11(6)8(13)14-10(4,5)15-11/h7,12H,1-6H3.
What are the key properties of 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one has a molecular weight of 216.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 13435143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).