2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid

C14H12O3 — CID 67637893

IUPAC2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C(Cc2ccccc2)C(=O)CC=C1
InChIInChI=1S/C14H12O3/c15-13-8-4-7-11(14(16)17)12(13)9-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,16,17)
InChIKeyCGEBHFWDYYEFEZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.14
Rot. Bonds3

About 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid

2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 67637893) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID67637893
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C(Cc2ccccc2)C(=O)CC=C1
InChIInChI=1S/C14H12O3/c15-13-8-4-7-11(14(16)17)12(13)9-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,16,17)
InChIKeyCGEBHFWDYYEFEZ-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid (CID 67637893) is 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=C(Cc2ccccc2)C(=O)CC=C1.
What is the InChIKey of 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is CGEBHFWDYYEFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c15-13-8-4-7-11(14(16)17)12(13)9-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,16,17).
What are the key properties of 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 67637893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).