methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

C23H34O5 — CID 163107682

IUPACmethyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)CC1)OC(C)=O
InChIInChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14,16,20H,4-5,7-8,10-13,15,17H2,1-3H3/b9-6+,16-14+/t20-/m0/s1
InChIKeyBVAPLXADYUAHTI-IUJZCSPUSA-N
MW390.52 g/mol
LogP5.00
Rot. Bonds13

About methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 163107682) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID163107682
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)CC1)OC(C)=O
InChIInChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14,16,20H,4-5,7-8,10-13,15,17H2,1-3H3/b9-6+,16-14+/t20-/m0/s1
InChIKeyBVAPLXADYUAHTI-IUJZCSPUSA-N
XLogP5.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate 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 methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (CID 163107682) is methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is CCCCC[C@@H](/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)CC1)OC(C)=O.
What is the InChIKey of methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is BVAPLXADYUAHTI-IUJZCSPUSA-N. The full InChI is InChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14,16,20H,4-5,7-8,10-13,15,17H2,1-3H3/b9-6+,16-14+/t20-/m0/s1.
What are the key properties of methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 390.52 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 163107682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).