7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid

C22H34O4 — CID 54382044

IUPAC7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid
SMILESCCCCC(C)(C)C(O)C=CC1CCC(=O)C1CCC=CC=CC(=O)O
InChIInChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6-7,9,11,13,15,17-18,20,24H,4-5,8,10,12,14,16H2,1-3H3,(H,25,26)
InChIKeyVAPGUVRFDOCKDM-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.69
Rot. Bonds11

About 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid

7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid (PubChem CID 54382044) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid.

Molecular Properties

Compound Name7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid
PubChem CID54382044
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid
SMILESCCCCC(C)(C)C(O)C=CC1CCC(=O)C1CCC=CC=CC(=O)O
InChIInChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6-7,9,11,13,15,17-18,20,24H,4-5,8,10,12,14,16H2,1-3H3,(H,25,26)
InChIKeyVAPGUVRFDOCKDM-UHFFFAOYSA-N
XLogP4.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic 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 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid?
The IUPAC name of 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid (CID 54382044) is 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid.
What is the SMILES notation for 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid?
The canonical SMILES for 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid is CCCCC(C)(C)C(O)C=CC1CCC(=O)C1CCC=CC=CC(=O)O.
What is the InChIKey of 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid?
The InChIKey is VAPGUVRFDOCKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6-7,9,11,13,15,17-18,20,24H,4-5,8,10,12,14,16H2,1-3H3,(H,25,26).
What are the key properties of 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid?
7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid is sourced from PubChem (CID 54382044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).