7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

C21H36O4 — CID 90673938

IUPAC7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-15-21(2,25)16-9-10-17-13-14-19(22)18(17)11-7-5-6-8-12-20(23)24/h9-10,17-18,25H,3-8,11-16H2,1-2H3,(H,23,24)/b10-9+/t17-,18+,21?/m0/s1
InChIKeyHOHXBRMZBXKVJW-RGVZCXLKSA-N
MW352.52 g/mol
LogP4.89
Rot. Bonds13

About 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 90673938) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID90673938
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-15-21(2,25)16-9-10-17-13-14-19(22)18(17)11-7-5-6-8-12-20(23)24/h9-10,17-18,25H,3-8,11-16H2,1-2H3,(H,23,24)/b10-9+/t17-,18+,21?/m0/s1
InChIKeyHOHXBRMZBXKVJW-RGVZCXLKSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
silver (E)-7-[(1R,2R)-2-[(E)-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-1,3-dihydroxy-1-oxohept-2-en-2-olate
CID 88709961
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77223272
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 90673938) is 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid is CCCCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is HOHXBRMZBXKVJW-RGVZCXLKSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-15-21(2,25)16-9-10-17-13-14-19(22)18(17)11-7-5-6-8-12-20(23)24/h9-10,17-18,25H,3-8,11-16H2,1-2H3,(H,23,24)/b10-9+/t17-,18+,21?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 352.52 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 90673938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).