1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid

C16H18O3 — CID 166607061

IUPAC1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid
SMILESO=C(O)C1CC2CC1(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C16H18O3/c17-14(7-6-11-4-2-1-3-5-11)16-9-12(10-16)8-13(16)15(18)19/h1-5,12-13H,6-10H2,(H,18,19)
InChIKeySMVCOZCEKNLIPY-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.69
Rot. Bonds5

About 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid

1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 166607061) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID166607061
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid
SMILESO=C(O)C1CC2CC1(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C16H18O3/c17-14(7-6-11-4-2-1-3-5-11)16-9-12(10-16)8-13(16)15(18)19/h1-5,12-13H,6-10H2,(H,18,19)
InChIKeySMVCOZCEKNLIPY-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Phenylcyclopentane-1-carboxylic acid
CID 20313173
2-[2-(4-Fluorophenyl)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 24945240
(1s,3s)-3-Phenylcyclobutane-1-carboxylic acid
CID 47806
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220
3-Phenylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 233466
2-Methyl-3-oxo-1-phenylcyclopentanecarboxylic acid
CID 2842472
Endiandric acid A
CID 11781740
Cyclopentanepropionic acid, 2-oxo-1-phenyl-
CID 99796
(2-Oxo-1-phenylcyclohexyl)acetic acid
CID 199032
2-Phenylcyclopentane-1-carboxylic acid
CID 344795
2-(1-Phenylcyclopentyl)acetic acid
CID 19966045
2-Phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 44151790

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid (CID 166607061) is 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid is O=C(O)C1CC2CC1(C(=O)CCc1ccccc1)C2.
What is the InChIKey of 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is SMVCOZCEKNLIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c17-14(7-6-11-4-2-1-3-5-11)16-9-12(10-16)8-13(16)15(18)19/h1-5,12-13H,6-10H2,(H,18,19).
What are the key properties of 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid?
1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 166607061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).