ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate

C17H33NO5 — CID 160861105

IUPACethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate
SMILESCCOC(=O)CCCCC(C)=O.CCOC(=O)CCCCNC
InChIInChI=1S/C9H16O3.C8H17NO2/c1-3-12-9(11)7-5-4-6-8(2)10;1-3-11-8(10)6-4-5-7-9-2/h3-7H2,1-2H3;9H,3-7H2,1-2H3
InChIKeySKMNBLVCCPZCQG-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.64
Rot. Bonds12

About ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate

ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate (PubChem CID 160861105) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate.

Molecular Properties

Compound Nameethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate
PubChem CID160861105
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Nameethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate
SMILESCCOC(=O)CCCCC(C)=O.CCOC(=O)CCCCNC
InChIInChI=1S/C9H16O3.C8H17NO2/c1-3-12-9(11)7-5-4-6-8(2)10;1-3-11-8(10)6-4-5-7-9-2/h3-7H2,1-2H3;9H,3-7H2,1-2H3
InChIKeySKMNBLVCCPZCQG-UHFFFAOYSA-N
XLogP2.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
13-(methylamino)tridecan-2-one
CID 23382037
methane;12-(methylamino)dodecan-2-one;propane
CID 158218512
ethane;7-(methylamino)heptan-2-one
CID 176694896
diethyl hexanedioate
CID 160747628
ethyl 3-(methylamino)propanoate;methane
CID 159702101
butyl 6-(methylamino)hexanoate
CID 14437323
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
diethyl icosanedioate
CID 5058538
ethane;10-(methylamino)decan-2-one;molecular hydrogen
CID 164864463
diethyl decanedioate;propanedioic acid
CID 174518023
7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione
CID 123967487

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate?
The IUPAC name of ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate (CID 160861105) is ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate.
What is the SMILES notation for ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate?
The canonical SMILES for ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate is CCOC(=O)CCCCC(C)=O.CCOC(=O)CCCCNC.
What is the InChIKey of ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate?
The InChIKey is SKMNBLVCCPZCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C8H17NO2/c1-3-12-9(11)7-5-4-6-8(2)10;1-3-11-8(10)6-4-5-7-9-2/h3-7H2,1-2H3;9H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate?
ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate has a molecular weight of 331.45 g/mol, XLogP of 2.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate is sourced from PubChem (CID 160861105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).