2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid

C13H24O4 — CID 155146189

IUPAC2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid
SMILESCCCCCCC1CC(C(C)(C)C(=O)O)OO1
InChIInChI=1S/C13H24O4/c1-4-5-6-7-8-10-9-11(17-16-10)13(2,3)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyQAEYDEYMLDDAIW-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.16
Rot. Bonds7

About 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid

2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid (PubChem CID 155146189) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid
PubChem CID155146189
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid
SMILESCCCCCCC1CC(C(C)(C)C(=O)O)OO1
InChIInChI=1S/C13H24O4/c1-4-5-6-7-8-10-9-11(17-16-10)13(2,3)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyQAEYDEYMLDDAIW-UHFFFAOYSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
3-azido-5-hexyldioxolane
CID 155146191
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
2-tetratetracontyloxirane
CID 102093754
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
2-heptyl-4-methyloxetane
CID 174470649
[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate
CID 10016861

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid (CID 155146189) is 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid is CCCCCCC1CC(C(C)(C)C(=O)O)OO1.
What is the InChIKey of 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid?
The InChIKey is QAEYDEYMLDDAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-5-6-7-8-10-9-11(17-16-10)13(2,3)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid?
2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexyldioxolan-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 155146189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).