2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid

C13H20O3 — CID 15479314

IUPAC2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESC=C[C@]12CC[C@H](C[C@]1(O)CC(=O)O)C2(C)C
InChIInChI=1S/C13H20O3/c1-4-12-6-5-9(11(12,2)3)7-13(12,16)8-10(14)15/h4,9,16H,1,5-8H2,2-3H3,(H,14,15)/t9-,12-,13+/m1/s1
InChIKeyXHHLHBOEIZDWSN-WQAKAFBOSA-N
MW224.30 g/mol
LogP2.20
Rot. Bonds3

About 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid

2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 15479314) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID15479314
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESC=C[C@]12CC[C@H](C[C@]1(O)CC(=O)O)C2(C)C
InChIInChI=1S/C13H20O3/c1-4-12-6-5-9(11(12,2)3)7-13(12,16)8-10(14)15/h4,9,16H,1,5-8H2,2-3H3,(H,14,15)/t9-,12-,13+/m1/s1
InChIKeyXHHLHBOEIZDWSN-WQAKAFBOSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid (CID 15479314) is 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid is C=C[C@]12CC[C@H](C[C@]1(O)CC(=O)O)C2(C)C.
What is the InChIKey of 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is XHHLHBOEIZDWSN-WQAKAFBOSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-12-6-5-9(11(12,2)3)7-13(12,16)8-10(14)15/h4,9,16H,1,5-8H2,2-3H3,(H,14,15)/t9-,12-,13+/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 224.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 15479314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).