4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid

C24H32O5 — CID 91270743

IUPAC4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid
SMILESCCC1(C(O)CC=C[C@H]2C(O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C24H32O5/c1-2-24(13-4-14-24)22(27)6-3-5-18-19(21(26)15-20(18)25)12-9-16-7-10-17(11-8-16)23(28)29/h3,5,7-8,10-11,18-20,22,25,27H,2,4,6,9,12-15H2,1H3,(H,28,29)/t18-,19-,20?,22?/m1/s1
InChIKeyDSAFJVWSXZTKKA-NDUMYTTKSA-N
MW400.52 g/mol
LogP3.77
Rot. Bonds9

About 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid

4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 91270743) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID91270743
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid
SMILESCCC1(C(O)CC=C[C@H]2C(O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C24H32O5/c1-2-24(13-4-14-24)22(27)6-3-5-18-19(21(26)15-20(18)25)12-9-16-7-10-17(11-8-16)23(28)29/h3,5,7-8,10-11,18-20,22,25,27H,2,4,6,9,12-15H2,1H3,(H,28,29)/t18-,19-,20?,22?/m1/s1
InChIKeyDSAFJVWSXZTKKA-NDUMYTTKSA-N
XLogP3.77
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
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-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid (CID 91270743) is 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid is CCC1(C(O)CC=C[C@H]2C(O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is DSAFJVWSXZTKKA-NDUMYTTKSA-N. The full InChI is InChI=1S/C24H32O5/c1-2-24(13-4-14-24)22(27)6-3-5-18-19(21(26)15-20(18)25)12-9-16-7-10-17(11-8-16)23(28)29/h3,5,7-8,10-11,18-20,22,25,27H,2,4,6,9,12-15H2,1H3,(H,28,29)/t18-,19-,20?,22?/m1/s1.
What are the key properties of 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 91270743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).