7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid

C22H39ClO4 — CID 59956958

IUPAC7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESCCC1(C(O)CCC[C@H]2C(O)CC(Cl)[C@@H]2CCCCCCC(=O)O)CCC1
InChIInChI=1S/C22H39ClO4/c1-2-22(13-8-14-22)20(25)11-7-10-17-16(18(23)15-19(17)24)9-5-3-4-6-12-21(26)27/h16-20,24-25H,2-15H2,1H3,(H,26,27)/t16-,17-,18?,19?,20?/m1/s1
InChIKeyYAHCGGJRPSSPRF-ZNAQVQAOSA-N
MW403.00 g/mol
LogP5.13
Rot. Bonds13

About 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid

7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid (PubChem CID 59956958) has the molecular formula C22H39ClO4 and a molecular weight of 403.00 g/mol. Its IUPAC name is 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
PubChem CID59956958
Molecular FormulaC22H39ClO4
Molecular Weight403.00 g/mol
Exact Mass402.25
IUPAC Name7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESCCC1(C(O)CCC[C@H]2C(O)CC(Cl)[C@@H]2CCCCCCC(=O)O)CCC1
InChIInChI=1S/C22H39ClO4/c1-2-22(13-8-14-22)20(25)11-7-10-17-16(18(23)15-19(17)24)9-5-3-4-6-12-21(26)27/h16-20,24-25H,2-15H2,1H3,(H,26,27)/t16-,17-,18?,19?,20?/m1/s1
InChIKeyYAHCGGJRPSSPRF-ZNAQVQAOSA-N
XLogP5.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.00
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid with MolForge

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Related Compounds

7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid
CID 58378741
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoic acid
CID 11955179
7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid
CID 67951856
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
7-[(1R,5R)-5-chloro-3-hydroxy-2-(phenoxymethyl)cyclopentyl]heptanoic acid
CID 67528478
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid (CID 59956958) is 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid is CCC1(C(O)CCC[C@H]2C(O)CC(Cl)[C@@H]2CCCCCCC(=O)O)CCC1.
What is the InChIKey of 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid?
The InChIKey is YAHCGGJRPSSPRF-ZNAQVQAOSA-N. The full InChI is InChI=1S/C22H39ClO4/c1-2-22(13-8-14-22)20(25)11-7-10-17-16(18(23)15-19(17)24)9-5-3-4-6-12-21(26)27/h16-20,24-25H,2-15H2,1H3,(H,26,27)/t16-,17-,18?,19?,20?/m1/s1.
What are the key properties of 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid?
7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid has a molecular weight of 403.00 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 59956958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).