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

C16H16O2 — CID 142840576

IUPAC2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid
SMILESCC(C(=O)O)(C1=CCC=CC=C1)c1ccccc1
InChIInChI=1S/C16H16O2/c1-16(15(17)18,14-11-7-4-8-12-14)13-9-5-2-3-6-10-13/h2-5,7-12H,6H2,1H3,(H,17,18)
InChIKeySHRIRWPIUVBYFC-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.47
Rot. Bonds3

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

2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid (PubChem CID 142840576) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid
PubChem CID142840576
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid
SMILESCC(C(=O)O)(C1=CCC=CC=C1)c1ccccc1
InChIInChI=1S/C16H16O2/c1-16(15(17)18,14-11-7-4-8-12-14)13-9-5-2-3-6-10-13/h2-5,7-12H,6H2,1H3,(H,17,18)
InChIKeySHRIRWPIUVBYFC-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-phenylpropanoic acid
CID 152546221
3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one
CID 123267826
(1-cyclopenta-1,4-dien-1-yl-1-phenylpropyl)benzene
CID 87377152
2-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684
3-(2-phenylpropan-2-yl)cyclohepta-1,3,5-triene
CID 91047474
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
2,2-diphenylpentan-3-one
CID 70793023
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylbenzene
CID 142667155
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid?
The IUPAC name of 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid (CID 142840576) is 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid.
What is the SMILES notation for 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid?
The canonical SMILES for 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid is CC(C(=O)O)(C1=CCC=CC=C1)c1ccccc1.
What is the InChIKey of 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid?
The InChIKey is SHRIRWPIUVBYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-16(15(17)18,14-11-7-4-8-12-14)13-9-5-2-3-6-10-13/h2-5,7-12H,6H2,1H3,(H,17,18).
What are the key properties of 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid?
2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid is sourced from PubChem (CID 142840576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).