4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid

C24H32O5 — CID 59962765

IUPAC4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid
SMILESCOC1CC(=O)[C@H](CCc2ccc(C(=O)O)cc2)[C@H]1/C=C/CC(O)C1(C)CCC1
InChIInChI=1S/C24H32O5/c1-24(13-4-14-24)22(26)6-3-5-19-18(20(25)15-21(19)29-2)12-9-16-7-10-17(11-8-16)23(27)28/h3,5,7-8,10-11,18-19,21-22,26H,4,6,9,12-15H2,1-2H3,(H,27,28)/b5-3+/t18-,19-,21?,22?/m1/s1
InChIKeyVKSOYWMQGOOIDJ-GEGZGGFKSA-N
MW400.52 g/mol
LogP4.03
Rot. Bonds9

About 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid

4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 59962765) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID59962765
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid
SMILESCOC1CC(=O)[C@H](CCc2ccc(C(=O)O)cc2)[C@H]1/C=C/CC(O)C1(C)CCC1
InChIInChI=1S/C24H32O5/c1-24(13-4-14-24)22(26)6-3-5-19-18(20(25)15-21(19)29-2)12-9-16-7-10-17(11-8-16)23(27)28/h3,5,7-8,10-11,18-19,21-22,26H,4,6,9,12-15H2,1-2H3,(H,27,28)/b5-3+/t18-,19-,21?,22?/m1/s1
InChIKeyVKSOYWMQGOOIDJ-GEGZGGFKSA-N
XLogP4.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid (CID 59962765) is 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid is COC1CC(=O)[C@H](CCc2ccc(C(=O)O)cc2)[C@H]1/C=C/CC(O)C1(C)CCC1.
What is the InChIKey of 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is VKSOYWMQGOOIDJ-GEGZGGFKSA-N. The full InChI is InChI=1S/C24H32O5/c1-24(13-4-14-24)22(26)6-3-5-19-18(20(25)15-21(19)29-2)12-9-16-7-10-17(11-8-16)23(27)28/h3,5,7-8,10-11,18-19,21-22,26H,4,6,9,12-15H2,1-2H3,(H,27,28)/b5-3+/t18-,19-,21?,22?/m1/s1.
What are the key properties of 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 59962765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).