methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate

C21H35NO4 — CID 10384243

IUPACmethyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate
SMILESCCCCCC(=O)/C=C/C1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H35NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h15-16,18H,3-14,17H2,1-2H3/b16-15+
InChIKeyZNGQEGNFYKFLPV-FOCLMDBBSA-N
MW365.51 g/mol
LogP4.20
Rot. Bonds13

About methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate

methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate (PubChem CID 10384243) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate
PubChem CID10384243
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Namemethyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate
SMILESCCCCCC(=O)/C=C/C1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H35NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h15-16,18H,3-14,17H2,1-2H3/b16-15+
InChIKeyZNGQEGNFYKFLPV-FOCLMDBBSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate 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 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate (CID 10384243) is methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate is CCCCCC(=O)/C=C/C1CCCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate?
The InChIKey is ZNGQEGNFYKFLPV-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H35NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h15-16,18H,3-14,17H2,1-2H3/b16-15+.
What are the key properties of methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate?
methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate has a molecular weight of 365.51 g/mol, XLogP of 4.20, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-oxo-6-[(E)-3-oxooct-1-enyl]piperidin-1-yl]heptanoate is sourced from PubChem (CID 10384243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).