1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid

C17H16O4 — CID 70447229

IUPAC1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)OC1(C(=O)O)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C17H16O4/c1-13(18)21-17(16(19)20)11-9-15(10-12-17)8-7-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)
InChIKeyOPWALVFZXWQKBN-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.97
Rot. Bonds4

About 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid

1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70447229) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70447229
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)OC1(C(=O)O)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C17H16O4/c1-13(18)21-17(16(19)20)11-9-15(10-12-17)8-7-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)
InChIKeyOPWALVFZXWQKBN-UHFFFAOYSA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70447229) is 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid is CC(=O)OC1(C(=O)O)C=CC(C=Cc2ccccc2)=CC1.
What is the InChIKey of 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OPWALVFZXWQKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-13(18)21-17(16(19)20)11-9-15(10-12-17)8-7-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20).
What are the key properties of 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid?
1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70447229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).