(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C22H36O5 — CID 5311229

IUPAC(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC
InChIInChI=1S/C22H36O5/c1-4-5-8-11-17(26-2)14-15-19-18(20(23)16-21(19)27-3)12-9-6-7-10-13-22(24)25/h6,9,14-15,17-19,21H,4-5,7-8,10-13,16H2,1-3H3,(H,24,25)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1
InChIKeyMXDQOCKVVLKVJS-QKIVIXBWSA-N
MW380.53 g/mol
LogP4.56
Rot. Bonds14

About (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 5311229) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID5311229
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC
InChIInChI=1S/C22H36O5/c1-4-5-8-11-17(26-2)14-15-19-18(20(23)16-21(19)27-3)12-9-6-7-10-13-22(24)25/h6,9,14-15,17-19,21H,4-5,7-8,10-13,16H2,1-3H3,(H,24,25)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1
InChIKeyMXDQOCKVVLKVJS-QKIVIXBWSA-N
XLogP4.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-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)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 5311229) is (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCC[C@@H](/C=C/[C@H]1[C@H](OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is MXDQOCKVVLKVJS-QKIVIXBWSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-8-11-17(26-2)14-15-19-18(20(23)16-21(19)27-3)12-9-6-7-10-13-22(24)25/h6,9,14-15,17-19,21H,4-5,7-8,10-13,16H2,1-3H3,(H,24,25)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.56, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 5311229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).