ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate

C32H48O6 — CID 70616992

IUPACethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate
SMILESCCCCCC(CCC1CCC(=O)C1(C/C=C\CCCC(=O)OCC)C(=O)OCC)OCc1ccccc1
InChIInChI=1S/C32H48O6/c1-4-7-11-18-28(38-25-26-16-12-10-13-17-26)22-20-27-21-23-29(33)32(27,31(35)37-6-3)24-15-9-8-14-19-30(34)36-5-2/h9-10,12-13,15-17,27-28H,4-8,11,14,18-25H2,1-3H3/b15-9-
InChIKeyDLRLCVORCXNSHY-DHDCSXOGSA-N
MW528.73 g/mol
LogP7.14
Rot. Bonds19

About ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate

ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate (PubChem CID 70616992) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate
PubChem CID70616992
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Nameethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate
SMILESCCCCCC(CCC1CCC(=O)C1(C/C=C\CCCC(=O)OCC)C(=O)OCC)OCc1ccccc1
InChIInChI=1S/C32H48O6/c1-4-7-11-18-28(38-25-26-16-12-10-13-17-26)22-20-27-21-23-29(33)32(27,31(35)37-6-3)24-15-9-8-14-19-30(34)36-5-2/h9-10,12-13,15-17,27-28H,4-8,11,14,18-25H2,1-3H3/b15-9-
InChIKeyDLRLCVORCXNSHY-DHDCSXOGSA-N
XLogP7.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate 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 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate
CID 70616986
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate
CID 21397387
ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate
CID 70616306
cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628704
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
ethyl (Z)-9-phenylnon-7-enoate
CID 102272083
ethyl (E)-9-phenylnon-7-enoate
CID 11230728
cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628219
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate (CID 70616992) is ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate is CCCCCC(CCC1CCC(=O)C1(C/C=C\CCCC(=O)OCC)C(=O)OCC)OCc1ccccc1.
What is the InChIKey of ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate?
The InChIKey is DLRLCVORCXNSHY-DHDCSXOGSA-N. The full InChI is InChI=1S/C32H48O6/c1-4-7-11-18-28(38-25-26-16-12-10-13-17-26)22-20-27-21-23-29(33)32(27,31(35)37-6-3)24-15-9-8-14-19-30(34)36-5-2/h9-10,12-13,15-17,27-28H,4-8,11,14,18-25H2,1-3H3/b15-9-.
What are the key properties of ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate?
ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate has a molecular weight of 528.73 g/mol, XLogP of 7.14, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 70616992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).