4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

C14H18O3 — CID 57022832

IUPAC4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESC#C[C@@H]1[C@H]2CC(=CCCC(=O)O)[C@H]2CC[C@H]1O
InChIInChI=1S/C14H18O3/c1-2-10-12-8-9(4-3-5-14(16)17)11(12)6-7-13(10)15/h1,4,10-13,15H,3,5-8H2,(H,16,17)/t10-,11-,12-,13-/m1/s1
InChIKeyYOEHVZZXLGTNRJ-FDYHWXHSSA-N
MW234.29 g/mol
LogP1.82
Rot. Bonds3

About 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 57022832) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID57022832
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESC#C[C@@H]1[C@H]2CC(=CCCC(=O)O)[C@H]2CC[C@H]1O
InChIInChI=1S/C14H18O3/c1-2-10-12-8-9(4-3-5-14(16)17)11(12)6-7-13(10)15/h1,4,10-13,15H,3,5-8H2,(H,16,17)/t10-,11-,12-,13-/m1/s1
InChIKeyYOEHVZZXLGTNRJ-FDYHWXHSSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 57022832) is 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is C#C[C@@H]1[C@H]2CC(=CCCC(=O)O)[C@H]2CC[C@H]1O.
What is the InChIKey of 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is YOEHVZZXLGTNRJ-FDYHWXHSSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-10-12-8-9(4-3-5-14(16)17)11(12)6-7-13(10)15/h1,4,10-13,15H,3,5-8H2,(H,16,17)/t10-,11-,12-,13-/m1/s1.
What are the key properties of 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 234.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 57022832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).