2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid

C21H32O5 — CID 88845303

IUPAC2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC(C)=C=CCC(O)(O)C(=O)O
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-8-11-17-12-13-19(22)18(17)15-16(2)10-9-14-21(25,26)20(23)24/h8-9,11,17-18,25-26H,3-7,12-15H2,1-2H3,(H,23,24)/t10?,17-,18+/m0/s1
InChIKeyQNCSKUOUMOAEKE-GTQWPPQSSA-N
MW364.48 g/mol
LogP3.76
Rot. Bonds11

About 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid

2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid (PubChem CID 88845303) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid
PubChem CID88845303
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC(C)=C=CCC(O)(O)C(=O)O
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-8-11-17-12-13-19(22)18(17)15-16(2)10-9-14-21(25,26)20(23)24/h8-9,11,17-18,25-26H,3-7,12-15H2,1-2H3,(H,23,24)/t10?,17-,18+/m0/s1
InChIKeyQNCSKUOUMOAEKE-GTQWPPQSSA-N
XLogP3.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-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

Related Compounds

2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57162282
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70619273
trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 173439856
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid
CID 54151220
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid
CID 18638381
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The IUPAC name of 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid (CID 88845303) is 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid.
What is the SMILES notation for 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The canonical SMILES for 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid is CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC(C)=C=CCC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The InChIKey is QNCSKUOUMOAEKE-GTQWPPQSSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-4-5-6-7-8-11-17-12-13-19(22)18(17)15-16(2)10-9-14-21(25,26)20(23)24/h8-9,11,17-18,25-26H,3-7,12-15H2,1-2H3,(H,23,24)/t10?,17-,18+/m0/s1.
What are the key properties of 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid?
2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid has a molecular weight of 364.48 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid is sourced from PubChem (CID 88845303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).