methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate

C16H24O5 — CID 88794707

IUPACmethyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate
SMILESCOC(=O)/C=C/CCCC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=O
InChIInChI=1S/C16H24O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h6,8,11,13-15H,3-5,7,9-10H2,1-2H3/b8-6+/t13-,14-,15+/m1/s1
InChIKeyMEQKZHIYOOKKSK-OUONAIIESA-N
MW296.36 g/mol
LogP2.43
Rot. Bonds8

About methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate

methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate (PubChem CID 88794707) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate
PubChem CID88794707
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate
SMILESCOC(=O)/C=C/CCCC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=O
InChIInChI=1S/C16H24O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h6,8,11,13-15H,3-5,7,9-10H2,1-2H3/b8-6+/t13-,14-,15+/m1/s1
InChIKeyMEQKZHIYOOKKSK-OUONAIIESA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-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-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate (CID 88794707) is methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate is COC(=O)/C=C/CCCC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=O.
What is the InChIKey of methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate?
The InChIKey is MEQKZHIYOOKKSK-OUONAIIESA-N. The full InChI is InChI=1S/C16H24O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h6,8,11,13-15H,3-5,7,9-10H2,1-2H3/b8-6+/t13-,14-,15+/m1/s1.
What are the key properties of methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate?
methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate has a molecular weight of 296.36 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]hept-2-enoate is sourced from PubChem (CID 88794707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).