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

C25H34O5 — CID 59962762

IUPAC4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESCCCC1(C(O)C/C=C/[C@H]2C(O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C25H34O5/c1-2-13-25(14-4-15-25)23(28)6-3-5-19-20(22(27)16-21(19)26)12-9-17-7-10-18(11-8-17)24(29)30/h3,5,7-8,10-11,19-21,23,26,28H,2,4,6,9,12-16H2,1H3,(H,29,30)/b5-3+/t19-,20-,21?,23?/m1/s1
InChIKeyUKQBTMIUJAZTON-HULHONQRSA-N
MW414.54 g/mol
LogP4.16
Rot. Bonds10

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

4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 59962762) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID59962762
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESCCCC1(C(O)C/C=C/[C@H]2C(O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C25H34O5/c1-2-13-25(14-4-15-25)23(28)6-3-5-19-20(22(27)16-21(19)26)12-9-17-7-10-18(11-8-17)24(29)30/h3,5,7-8,10-11,19-21,23,26,28H,2,4,6,9,12-16H2,1H3,(H,29,30)/b5-3+/t19-,20-,21?,23?/m1/s1
InChIKeyUKQBTMIUJAZTON-HULHONQRSA-N
XLogP4.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid
CID 91270743
4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid
CID 90865592
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate
CID 90866438
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid
CID 59962765
methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate
CID 90894569
4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 59075749
methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate
CID 59962741
4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788311
methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338434
(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22812175

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 59962762) is 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is CCCC1(C(O)C/C=C/[C@H]2C(O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is UKQBTMIUJAZTON-HULHONQRSA-N. The full InChI is InChI=1S/C25H34O5/c1-2-13-25(14-4-15-25)23(28)6-3-5-19-20(22(27)16-21(19)26)12-9-17-7-10-18(11-8-17)24(29)30/h3,5,7-8,10-11,19-21,23,26,28H,2,4,6,9,12-16H2,1H3,(H,29,30)/b5-3+/t19-,20-,21?,23?/m1/s1.
What are the key properties of 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 414.54 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 59962762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).