6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid

C14H20O5 — CID 70076923

IUPAC6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid
SMILESCCOCC1C=CC=C(C2COCC(C(=O)O)O2)C1
InChIInChI=1S/C14H20O5/c1-2-17-7-10-4-3-5-11(6-10)12-8-18-9-13(19-12)14(15)16/h3-5,10,12-13H,2,6-9H2,1H3,(H,15,16)
InChIKeySNAHZMZTYYCOMG-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.39
Rot. Bonds5

About 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid

6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid (PubChem CID 70076923) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid
PubChem CID70076923
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid
SMILESCCOCC1C=CC=C(C2COCC(C(=O)O)O2)C1
InChIInChI=1S/C14H20O5/c1-2-17-7-10-4-3-5-11(6-10)12-8-18-9-13(19-12)14(15)16/h3-5,10,12-13H,2,6-9H2,1H3,(H,15,16)
InChIKeySNAHZMZTYYCOMG-UHFFFAOYSA-N
XLogP1.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid?
The IUPAC name of 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid (CID 70076923) is 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid is CCOCC1C=CC=C(C2COCC(C(=O)O)O2)C1.
What is the InChIKey of 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid?
The InChIKey is SNAHZMZTYYCOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-2-17-7-10-4-3-5-11(6-10)12-8-18-9-13(19-12)14(15)16/h3-5,10,12-13H,2,6-9H2,1H3,(H,15,16).
What are the key properties of 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid?
6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 70076923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).