ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate

C23H36O4 — CID 15549050

IUPACethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate
SMILESCCCCC/C=C/C(O)[C@H]1C(=O)C[C@@H]2C/C(=C/CCCC(=O)OCC)C[C@@H]21
InChIInChI=1S/C23H36O4/c1-3-5-6-7-8-12-20(24)23-19-15-17(14-18(19)16-21(23)25)11-9-10-13-22(26)27-4-2/h8,11-12,18-20,23-24H,3-7,9-10,13-16H2,1-2H3/b12-8+,17-11-/t18-,19-,20?,23-/m0/s1
InChIKeyLLIGJULFXURPOT-FDDGWHFOSA-N
MW376.54 g/mol
LogP4.76
Rot. Bonds11

About ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate

ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate (PubChem CID 15549050) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate
PubChem CID15549050
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nameethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate
SMILESCCCCC/C=C/C(O)[C@H]1C(=O)C[C@@H]2C/C(=C/CCCC(=O)OCC)C[C@@H]21
InChIInChI=1S/C23H36O4/c1-3-5-6-7-8-12-20(24)23-19-15-17(14-18(19)16-21(23)25)11-9-10-13-22(26)27-4-2/h8,11-12,18-20,23-24H,3-7,9-10,13-16H2,1-2H3/b12-8+,17-11-/t18-,19-,20?,23-/m0/s1
InChIKeyLLIGJULFXURPOT-FDDGWHFOSA-N
XLogP4.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.76
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 ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate 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

ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate
CID 72739134
ethyl 16-hydroxynonadec-14-enoate
CID 86215773
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadeca-5,10,12-trienoate
CID 71346061
CID 175771564
CID 175771564
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
ethyl 3-sulfanyldec-4-enoate
CID 54509011
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
[(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70805804
butyl undec-5-enoate
CID 123460322

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate?
The IUPAC name of ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate (CID 15549050) is ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate.
What is the SMILES notation for ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate?
The canonical SMILES for ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate is CCCCC/C=C/C(O)[C@H]1C(=O)C[C@@H]2C/C(=C/CCCC(=O)OCC)C[C@@H]21.
What is the InChIKey of ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate?
The InChIKey is LLIGJULFXURPOT-FDDGWHFOSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-5-6-7-8-12-20(24)23-19-15-17(14-18(19)16-21(23)25)11-9-10-13-22(26)27-4-2/h8,11-12,18-20,23-24H,3-7,9-10,13-16H2,1-2H3/b12-8+,17-11-/t18-,19-,20?,23-/m0/s1.
What are the key properties of ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate?
ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate has a molecular weight of 376.54 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate is sourced from PubChem (CID 15549050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).