ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate

C17H31NO3 — CID 79540569

IUPACethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCCCCC1CC(C)=O
InChIInChI=1S/C17H31NO3/c1-3-21-17(20)11-7-5-9-13-18-12-8-4-6-10-16(18)14-15(2)19/h16H,3-14H2,1-2H3
InChIKeyFEHKLQBHHPJECS-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.33
Rot. Bonds9

About ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate

ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate (PubChem CID 79540569) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate
PubChem CID79540569
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCCCCC1CC(C)=O
InChIInChI=1S/C17H31NO3/c1-3-21-17(20)11-7-5-9-13-18-12-8-4-6-10-16(18)14-15(2)19/h16H,3-14H2,1-2H3
InChIKeyFEHKLQBHHPJECS-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(2-propylpiperidin-1-yl)hexanoate
CID 83055887
ethyl 6-[2-(2-hydroxypropyl)piperidin-1-yl]hexanoate
CID 114337967
methyl 4-[2-(2-oxopropyl)piperidin-1-yl]butanoate
CID 79538399
1-(1-octylpiperidin-2-yl)propan-2-one
CID 79537819
1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one
CID 114525397
1-[1-[3-(2-methoxyethoxy)propyl]piperidin-2-yl]propan-2-one
CID 103409848
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
6-(2-ethylazepan-1-yl)hexanehydrazide
CID 113442029
1-[1-(2-fluoroethyl)piperidin-2-yl]propan-2-one
CID 80695193
N-ethyl-3-[2-(2-oxopropyl)piperidin-1-yl]propanamide
CID 79539534
1-[1-[2-(2-methoxyethoxy)ethyl]azepan-2-yl]propan-2-one
CID 79560356
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-2-yl]propan-2-one
CID 79537541

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate?
The IUPAC name of ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate (CID 79540569) is ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate is CCOC(=O)CCCCCN1CCCCCC1CC(C)=O.
What is the InChIKey of ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate?
The InChIKey is FEHKLQBHHPJECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-21-17(20)11-7-5-9-13-18-12-8-4-6-10-16(18)14-15(2)19/h16H,3-14H2,1-2H3.
What are the key properties of ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate?
ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate has a molecular weight of 297.44 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate is sourced from PubChem (CID 79540569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).