4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid

C16H22O4 — CID 54256444

IUPAC4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid
SMILESC#CC1C(O)CCC2(OC)C(=CCCC(=O)O)C(C)C12
InChIInChI=1S/C16H22O4/c1-4-11-13(17)8-9-16(20-3)12(10(2)15(11)16)6-5-7-14(18)19/h1,6,10-11,13,15,17H,5,7-9H2,2-3H3,(H,18,19)
InChIKeyRAKITMNSUQJWCU-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.83
Rot. Bonds4

About 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid

4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid (PubChem CID 54256444) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid.

Molecular Properties

Compound Name4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid
PubChem CID54256444
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid
SMILESC#CC1C(O)CCC2(OC)C(=CCCC(=O)O)C(C)C12
InChIInChI=1S/C16H22O4/c1-4-11-13(17)8-9-16(20-3)12(10(2)15(11)16)6-5-7-14(18)19/h1,6,10-11,13,15,17H,5,7-9H2,2-3H3,(H,18,19)
InChIKeyRAKITMNSUQJWCU-UHFFFAOYSA-N
XLogP1.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid?
The IUPAC name of 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid (CID 54256444) is 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid.
What is the SMILES notation for 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid?
The canonical SMILES for 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid is C#CC1C(O)CCC2(OC)C(=CCCC(=O)O)C(C)C12.
What is the InChIKey of 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid?
The InChIKey is RAKITMNSUQJWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-11-13(17)8-9-16(20-3)12(10(2)15(11)16)6-5-7-14(18)19/h1,6,10-11,13,15,17H,5,7-9H2,2-3H3,(H,18,19).
What are the key properties of 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid?
4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid is sourced from PubChem (CID 54256444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).