4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid

C11H12O3 — CID 142106643

IUPAC4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)C1C=CC=CC=C1
InChIInChI=1S/C11H12O3/c12-10(7-8-11(13)14)9-5-3-1-2-4-6-9/h1-6,9H,7-8H2,(H,13,14)
InChIKeyQAIOOLUPILJWPN-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.72
Rot. Bonds4

About 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid

4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid (PubChem CID 142106643) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid
PubChem CID142106643
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)C1C=CC=CC=C1
InChIInChI=1S/C11H12O3/c12-10(7-8-11(13)14)9-5-3-1-2-4-6-9/h1-6,9H,7-8H2,(H,13,14)
InChIKeyQAIOOLUPILJWPN-UHFFFAOYSA-N
XLogP1.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid?
The IUPAC name of 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid (CID 142106643) is 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid.
What is the SMILES notation for 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid?
The canonical SMILES for 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid is O=C(O)CCC(=O)C1C=CC=CC=C1.
What is the InChIKey of 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid?
The InChIKey is QAIOOLUPILJWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c12-10(7-8-11(13)14)9-5-3-1-2-4-6-9/h1-6,9H,7-8H2,(H,13,14).
What are the key properties of 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid?
4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid is sourced from PubChem (CID 142106643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).