2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid

C24H40O4 — CID 57209542

IUPAC2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCCCCC(C)C=C[C@H]1C=CC(=O)[C@]1(C)CCCCCC(O)(CC)C(=O)O
InChIInChI=1S/C24H40O4/c1-5-7-9-12-19(3)13-14-20-15-16-21(25)23(20,4)17-10-8-11-18-24(28,6-2)22(26)27/h13-16,19-20,28H,5-12,17-18H2,1-4H3,(H,26,27)/t19?,20-,23+,24?/m0/s1
InChIKeyMTHOSPDIIKRXOG-JYOBVWHVSA-N
MW392.58 g/mol
LogP5.70
Rot. Bonds14

About 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid

2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid (PubChem CID 57209542) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
PubChem CID57209542
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCCCCC(C)C=C[C@H]1C=CC(=O)[C@]1(C)CCCCCC(O)(CC)C(=O)O
InChIInChI=1S/C24H40O4/c1-5-7-9-12-19(3)13-14-20-15-16-21(25)23(20,4)17-10-8-11-18-24(28,6-2)22(26)27/h13-16,19-20,28H,5-12,17-18H2,1-4H3,(H,26,27)/t19?,20-,23+,24?/m0/s1
InChIKeyMTHOSPDIIKRXOG-JYOBVWHVSA-N
XLogP5.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.70
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 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The IUPAC name of 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid (CID 57209542) is 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid.
What is the SMILES notation for 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The canonical SMILES for 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid is CCCCCC(C)C=C[C@H]1C=CC(=O)[C@]1(C)CCCCCC(O)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The InChIKey is MTHOSPDIIKRXOG-JYOBVWHVSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-7-9-12-19(3)13-14-20-15-16-21(25)23(20,4)17-10-8-11-18-24(28,6-2)22(26)27/h13-16,19-20,28H,5-12,17-18H2,1-4H3,(H,26,27)/t19?,20-,23+,24?/m0/s1.
What are the key properties of 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid?
2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 392.58 g/mol, XLogP of 5.70, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 57209542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).