5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid

C10H18O4 — CID 14047275

IUPAC5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid
SMILESCCCC1OCC(CC)(C(=O)O)CO1
InChIInChI=1S/C10H18O4/c1-3-5-8-13-6-10(4-2,7-14-8)9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyPSSNIIRZDURFQV-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.64
Rot. Bonds4

About 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid

5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid (PubChem CID 14047275) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid
PubChem CID14047275
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid
SMILESCCCC1OCC(CC)(C(=O)O)CO1
InChIInChI=1S/C10H18O4/c1-3-5-8-13-6-10(4-2,7-14-8)9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyPSSNIIRZDURFQV-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid (CID 14047275) is 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid is CCCC1OCC(CC)(C(=O)O)CO1.
What is the InChIKey of 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid?
The InChIKey is PSSNIIRZDURFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-5-8-13-6-10(4-2,7-14-8)9(11)12/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid?
5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 14047275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).