7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C23H40O5 — CID 22797916

IUPAC7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC1(C(O)CC[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIInChI=1S/C23H40O5/c1-2-3-13-23(14-8-15-23)21(26)12-11-18-17(19(24)16-20(18)25)9-6-4-5-7-10-22(27)28/h17-18,20-21,25-26H,2-16H2,1H3,(H,27,28)/t17-,18-,20-,21?/m1/s1
InChIKeyGIDCXLMLSRLFPZ-HUTCVZBOSA-N
MW396.57 g/mol
LogP4.48
Rot. Bonds14

About 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 22797916) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID22797916
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC1(C(O)CC[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIInChI=1S/C23H40O5/c1-2-3-13-23(14-8-15-23)21(26)12-11-18-17(19(24)16-20(18)25)9-6-4-5-7-10-22(27)28/h17-18,20-21,25-26H,2-16H2,1H3,(H,27,28)/t17-,18-,20-,21?/m1/s1
InChIKeyGIDCXLMLSRLFPZ-HUTCVZBOSA-N
XLogP4.48
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955382
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 22797916) is 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCCCC1(C(O)CC[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1.
What is the InChIKey of 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is GIDCXLMLSRLFPZ-HUTCVZBOSA-N. The full InChI is InChI=1S/C23H40O5/c1-2-3-13-23(14-8-15-23)21(26)12-11-18-17(19(24)16-20(18)25)9-6-4-5-7-10-22(27)28/h17-18,20-21,25-26H,2-16H2,1H3,(H,27,28)/t17-,18-,20-,21?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 396.57 g/mol, XLogP of 4.48, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22797916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).