3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid

C19H20O4 — CID 122626220

IUPAC3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
SMILESO=C(O)CC(OC(=O)C12CC=C3C(CC3C1)C2)c1ccccc1
InChIInChI=1S/C19H20O4/c20-17(21)9-16(12-4-2-1-3-5-12)23-18(22)19-7-6-15-13(10-19)8-14(15)11-19/h1-6,13-14,16H,7-11H2,(H,20,21)
InChIKeyQRBCRLJDFKVARC-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.49
Rot. Bonds5

About 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid

3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid (PubChem CID 122626220) has the molecular formula C19H20O4 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
PubChem CID122626220
Molecular FormulaC19H20O4
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
SMILESO=C(O)CC(OC(=O)C12CC=C3C(CC3C1)C2)c1ccccc1
InChIInChI=1S/C19H20O4/c20-17(21)9-16(12-4-2-1-3-5-12)23-18(22)19-7-6-15-13(10-19)8-14(15)11-19/h1-6,13-14,16H,7-11H2,(H,20,21)
InChIKeyQRBCRLJDFKVARC-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
CID 122607648
3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
CID 140784123
2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
CID 121400320
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
3-methoxy-3-phenylpropanoic acid
CID 13379217
3-(2-methylpropoxy)-3-phenylpropanoic acid
CID 114988873
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
CID 160583206
3-chloro-3-phenylpropanoic acid
CID 22742526
2-phenylbutanedioic acid
CID 161009404
3-phenyl-3-[(3,4,5-trimethoxyphenyl)methoxy]propanoic acid
CID 91360158
4-cyclopropyl-3-phenylbutanoic acid
CID 19827393

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid?
The IUPAC name of 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid (CID 122626220) is 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid?
The canonical SMILES for 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid is O=C(O)CC(OC(=O)C12CC=C3C(CC3C1)C2)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid?
The InChIKey is QRBCRLJDFKVARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c20-17(21)9-16(12-4-2-1-3-5-12)23-18(22)19-7-6-15-13(10-19)8-14(15)11-19/h1-6,13-14,16H,7-11H2,(H,20,21).
What are the key properties of 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid?
3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid has a molecular weight of 312.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid is sourced from PubChem (CID 122626220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).