7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid

C28H42O4 — CID 90672526

IUPAC7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C28H42O4/c1-4-5-20-28(2,3)26(30)19-17-22-16-18-25(29)23(22)14-10-7-11-15-24(27(31)32)21-12-8-6-9-13-21/h6,8-9,12-13,17,19,22-24,26,30H,4-5,7,10-11,14-16,18,20H2,1-3H3,(H,31,32)/b19-17+/t22?,23-,24?,26-/m1/s1
InChIKeyPSXVYMRLNXSUKQ-FXMQJTLFSA-N
MW442.64 g/mol
LogP6.53
Rot. Bonds14

About 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid

7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid (PubChem CID 90672526) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid
PubChem CID90672526
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C28H42O4/c1-4-5-20-28(2,3)26(30)19-17-22-16-18-25(29)23(22)14-10-7-11-15-24(27(31)32)21-12-8-6-9-13-21/h6,8-9,12-13,17,19,22-24,26,30H,4-5,7,10-11,14-16,18,20H2,1-3H3,(H,31,32)/b19-17+/t22?,23-,24?,26-/m1/s1
InChIKeyPSXVYMRLNXSUKQ-FXMQJTLFSA-N
XLogP6.53
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 ≤ 56.53
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)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid
CID 54382044
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
CID 22788984
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid
CID 57171160
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid?
The IUPAC name of 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid (CID 90672526) is 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid.
What is the SMILES notation for 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid?
The canonical SMILES for 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid is CCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid?
The InChIKey is PSXVYMRLNXSUKQ-FXMQJTLFSA-N. The full InChI is InChI=1S/C28H42O4/c1-4-5-20-28(2,3)26(30)19-17-22-16-18-25(29)23(22)14-10-7-11-15-24(27(31)32)21-12-8-6-9-13-21/h6,8-9,12-13,17,19,22-24,26,30H,4-5,7,10-11,14-16,18,20H2,1-3H3,(H,31,32)/b19-17+/t22?,23-,24?,26-/m1/s1.
What are the key properties of 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid?
7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid has a molecular weight of 442.64 g/mol, XLogP of 6.53, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid is sourced from PubChem (CID 90672526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).