3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid

C16H18O2 — CID 91467684

IUPAC3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
SMILESO=C(O)CCC1C2C=CC(C2)C1c1ccccc1
InChIInChI=1S/C16H18O2/c17-15(18)9-8-14-12-6-7-13(10-12)16(14)11-4-2-1-3-5-11/h1-7,12-14,16H,8-10H2,(H,17,18)
InChIKeyMDLRUPMKUQNNLF-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.46
Rot. Bonds4

About 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid

3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid (PubChem CID 91467684) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid.

Molecular Properties

Compound Name3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
PubChem CID91467684
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
SMILESO=C(O)CCC1C2C=CC(C2)C1c1ccccc1
InChIInChI=1S/C16H18O2/c17-15(18)9-8-14-12-6-7-13(10-12)16(14)11-4-2-1-3-5-11/h1-7,12-14,16H,8-10H2,(H,17,18)
InChIKeyMDLRUPMKUQNNLF-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 69020595
3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 68970231
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66898984
3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid
CID 134952701
3-[(1R,2S)-2-phenylcyclopropyl]propanoic acid
CID 124603501
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
5-bromo-6-phenylbicyclo[2.2.1]hept-2-ene
CID 67143364
[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003805
[(1R,2R,3R,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003806
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
3-(3-phenyl-2,3-dihydro-1H-inden-1-yl)propanoic acid
CID 3055290

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The IUPAC name of 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid (CID 91467684) is 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid.
What is the SMILES notation for 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The canonical SMILES for 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid is O=C(O)CCC1C2C=CC(C2)C1c1ccccc1.
What is the InChIKey of 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The InChIKey is MDLRUPMKUQNNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c17-15(18)9-8-14-12-6-7-13(10-12)16(14)11-4-2-1-3-5-11/h1-7,12-14,16H,8-10H2,(H,17,18).
What are the key properties of 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid is sourced from PubChem (CID 91467684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).