4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid

C14H18O6 — CID 67861010

IUPAC4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC(=O)C(C)C1(C(=O)O)C=CC(OC(C)=O)=CC1
InChIInChI=1S/C14H18O6/c1-4-19-12(16)9(2)14(13(17)18)7-5-11(6-8-14)20-10(3)15/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyZDPBEVSHOPTFMG-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.66
Rot. Bonds5

About 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid

4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67861010) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67861010
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC(=O)C(C)C1(C(=O)O)C=CC(OC(C)=O)=CC1
InChIInChI=1S/C14H18O6/c1-4-19-12(16)9(2)14(13(17)18)7-5-11(6-8-14)20-10(3)15/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyZDPBEVSHOPTFMG-UHFFFAOYSA-N
XLogP1.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid (CID 67861010) is 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid is CCOC(=O)C(C)C1(C(=O)O)C=CC(OC(C)=O)=CC1.
What is the InChIKey of 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZDPBEVSHOPTFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-19-12(16)9(2)14(13(17)18)7-5-11(6-8-14)20-10(3)15/h5-7,9H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67861010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).