(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

C23H36O6 — CID 22809719

IUPAC(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCCCOC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C23H36O6/c1-5-16-28-23(3,4)15-9-10-18-13-14-20(25)19(18)11-7-6-8-12-21(22(26)27)29-17(2)24/h9-10,12,18-19H,5-8,11,13-16H2,1-4H3,(H,26,27)/b10-9+,21-12-/t18-,19+/m0/s1
InChIKeyOOEHZNNZHGOBNE-CSTNVXLJSA-N
MW408.54 g/mol
LogP4.83
Rot. Bonds13

About (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (PubChem CID 22809719) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
PubChem CID22809719
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCCCOC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C23H36O6/c1-5-16-28-23(3,4)15-9-10-18-13-14-20(25)19(18)11-7-6-8-12-21(22(26)27)29-17(2)24/h9-10,12,18-19H,5-8,11,13-16H2,1-4H3,(H,26,27)/b10-9+,21-12-/t18-,19+/m0/s1
InChIKeyOOEHZNNZHGOBNE-CSTNVXLJSA-N
XLogP4.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic 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 (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The IUPAC name of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (CID 22809719) is (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.
What is the SMILES notation for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The canonical SMILES for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is CCCOC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O.
What is the InChIKey of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The InChIKey is OOEHZNNZHGOBNE-CSTNVXLJSA-N. The full InChI is InChI=1S/C23H36O6/c1-5-16-28-23(3,4)15-9-10-18-13-14-20(25)19(18)11-7-6-8-12-21(22(26)27)29-17(2)24/h9-10,12,18-19H,5-8,11,13-16H2,1-4H3,(H,26,27)/b10-9+,21-12-/t18-,19+/m0/s1.
What are the key properties of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 22809719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).