7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid

C28H42O4 — CID 54173412

IUPAC7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
SMILESCCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(C(=O)O)c1ccccc1
InChIInChI=1S/C28H42O4/c1-4-5-19-27(2,3)20-12-13-22-17-18-25(29)24(22)16-10-7-11-21-28(32,26(30)31)23-14-8-6-9-15-23/h6,8-9,12-15,22,24,32H,4-5,7,10-11,16-21H2,1-3H3,(H,30,31)/t22-,24+,28?/m0/s1
InChIKeyOWOXXUWFITXJND-HVBUIPPTSA-N
MW442.64 g/mol
LogP6.67
Rot. Bonds14

About 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid

7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid (PubChem CID 54173412) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
PubChem CID54173412
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
SMILESCCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(C(=O)O)c1ccccc1
InChIInChI=1S/C28H42O4/c1-4-5-19-27(2,3)20-12-13-22-17-18-25(29)24(22)16-10-7-11-21-28(32,26(30)31)23-14-8-6-9-15-23/h6,8-9,12-15,22,24,32H,4-5,7,10-11,16-21H2,1-3H3,(H,30,31)/t22-,24+,28?/m0/s1
InChIKeyOWOXXUWFITXJND-HVBUIPPTSA-N
XLogP6.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.67
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'}

Analyze 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
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
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid
CID 57171160
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 90672526
7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70565599
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid
CID 54151220
2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77223272
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70619273

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid (CID 54173412) is 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid is CCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(C(=O)O)c1ccccc1.
What is the InChIKey of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid?
The InChIKey is OWOXXUWFITXJND-HVBUIPPTSA-N. The full InChI is InChI=1S/C28H42O4/c1-4-5-19-27(2,3)20-12-13-22-17-18-25(29)24(22)16-10-7-11-21-28(32,26(30)31)23-14-8-6-9-15-23/h6,8-9,12-15,22,24,32H,4-5,7,10-11,16-21H2,1-3H3,(H,30,31)/t22-,24+,28?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid?
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid has a molecular weight of 442.64 g/mol, XLogP of 6.67, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid is sourced from PubChem (CID 54173412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).