2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C22H34O4 — CID 57112691

IUPAC2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C22H34O4/c1-3-4-6-10-17(2)11-9-12-18-15-16-20(23)19(18)13-7-5-8-14-21(24)22(25)26/h5,14-15,17,19,21,24H,3-4,6-7,9-13,16H2,1-2H3,(H,25,26)/t8?,17?,19-,21?/m1/s1
InChIKeyAZRVUZRVGWVMFO-KEZXTXSLSA-N
MW362.51 g/mol
LogP4.83
Rot. Bonds13

About 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 57112691) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID57112691
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C22H34O4/c1-3-4-6-10-17(2)11-9-12-18-15-16-20(23)19(18)13-7-5-8-14-21(24)22(25)26/h5,14-15,17,19,21,24H,3-4,6-7,9-13,16H2,1-2H3,(H,25,26)/t8?,17?,19-,21?/m1/s1
InChIKeyAZRVUZRVGWVMFO-KEZXTXSLSA-N
XLogP4.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 57112691) is 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is AZRVUZRVGWVMFO-KEZXTXSLSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-6-10-17(2)11-9-12-18-15-16-20(23)19(18)13-7-5-8-14-21(24)22(25)26/h5,14-15,17,19,21,24H,3-4,6-7,9-13,16H2,1-2H3,(H,25,26)/t8?,17?,19-,21?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 57112691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).