2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid

C13H16O3 — CID 572942

IUPAC2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid
SMILESCC(C(=O)O)C1=CC(O)C2C3C=CC(C3)C12
InChIInChI=1S/C13H16O3/c1-6(13(15)16)9-5-10(14)12-8-3-2-7(4-8)11(9)12/h2-3,5-8,10-12,14H,4H2,1H3,(H,15,16)
InChIKeyNDUROSIPBWIVKV-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.45
Rot. Bonds2

About 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid

2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid (PubChem CID 572942) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid.

Molecular Properties

Compound Name2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid
PubChem CID572942
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid
SMILESCC(C(=O)O)C1=CC(O)C2C3C=CC(C3)C12
InChIInChI=1S/C13H16O3/c1-6(13(15)16)9-5-10(14)12-8-3-2-7(4-8)11(9)12/h2-3,5-8,10-12,14H,4H2,1H3,(H,15,16)
InChIKeyNDUROSIPBWIVKV-UHFFFAOYSA-N
XLogP1.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbacyclin
CID 5311242
Colletoic acid
CID 24854349
(3aS,5R,6R,6aS)-1,3a,4,5,6,6a-Hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octenyl)-2-pentalenepentanoic acid
CID 5311244
Carboprostacyclin
CID 6436393
Methyl (3aS,5R,6R,6aS)-1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octen-1-yl)-2-pentalenepentanoate
CID 6436040
9-O-Methanoprostaglandin I
CID 6438397
Pentalenic acid
CID 10988713
Tei-9063
CID 73755022
(1S,4S,5S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 137647393
(1S,4S,5S,10R)-10-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155556588
5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 90135254
9-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 45782787

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid?
The IUPAC name of 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid (CID 572942) is 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid.
What is the SMILES notation for 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid?
The canonical SMILES for 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid is CC(C(=O)O)C1=CC(O)C2C3C=CC(C3)C12.
What is the InChIKey of 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid?
The InChIKey is NDUROSIPBWIVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-6(13(15)16)9-5-10(14)12-8-3-2-7(4-8)11(9)12/h2-3,5-8,10-12,14H,4H2,1H3,(H,15,16).
What are the key properties of 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid?
2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl)propanoic acid is sourced from PubChem (CID 572942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).