pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C13H24O4 — CID 155482919

IUPACpentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCCCC(C)OC(=O)C1(C)COC(C)(C)OC1
InChIInChI=1S/C13H24O4/c1-6-7-10(2)17-11(14)13(5)8-15-12(3,4)16-9-13/h10H,6-9H2,1-5H3
InChIKeyNOTUMKMOTGJHRG-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.51
Rot. Bonds4

About pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 155482919) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
PubChem CID155482919
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namepentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCCCC(C)OC(=O)C1(C)COC(C)(C)OC1
InChIInChI=1S/C13H24O4/c1-6-7-10(2)17-11(14)13(5)8-15-12(3,4)16-9-13/h10H,6-9H2,1-5H3
InChIKeyNOTUMKMOTGJHRG-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
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[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
[3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 154951436
pentan-2-yl 1-amino-2-methylcyclohexane-1-carboxylate
CID 102982441
dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
CID 20552009
pentan-2-yl N-methylcarbamate
CID 87800864
pentan-2-yl (2S)-2-aminopentanoate
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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 155482919) is pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is CCCC(C)OC(=O)C1(C)COC(C)(C)OC1.
What is the InChIKey of pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is NOTUMKMOTGJHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-7-10(2)17-11(14)13(5)8-15-12(3,4)16-9-13/h10H,6-9H2,1-5H3.
What are the key properties of pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 155482919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).