methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate

C14H21NO4 — CID 137415091

IUPACmethyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate
SMILESCOC(=O)/C=C\C(=O)CC(C)N1CCCCCC1=O
InChIInChI=1S/C14H21NO4/c1-11(10-12(16)7-8-14(18)19-2)15-9-5-3-4-6-13(15)17/h7-8,11H,3-6,9-10H2,1-2H3/b8-7-
InChIKeyMCEZUZNLJXINEC-FPLPWBNLSA-N
MW267.32 g/mol
LogP1.47
Rot. Bonds5

About methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate

methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate (PubChem CID 137415091) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate
PubChem CID137415091
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate
SMILESCOC(=O)/C=C\C(=O)CC(C)N1CCCCCC1=O
InChIInChI=1S/C14H21NO4/c1-11(10-12(16)7-8-14(18)19-2)15-9-5-3-4-6-13(15)17/h7-8,11H,3-6,9-10H2,1-2H3/b8-7-
InChIKeyMCEZUZNLJXINEC-FPLPWBNLSA-N
XLogP1.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate?
The IUPAC name of methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate (CID 137415091) is methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate.
What is the SMILES notation for methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate?
The canonical SMILES for methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate is COC(=O)/C=C\C(=O)CC(C)N1CCCCCC1=O.
What is the InChIKey of methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate?
The InChIKey is MCEZUZNLJXINEC-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H21NO4/c1-11(10-12(16)7-8-14(18)19-2)15-9-5-3-4-6-13(15)17/h7-8,11H,3-6,9-10H2,1-2H3/b8-7-.
What are the key properties of methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate?
methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate has a molecular weight of 267.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate is sourced from PubChem (CID 137415091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).