methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate

C11H23NO3 — CID 22024816

IUPACmethyl 3-(ethylaminomethyl)-7-hydroxyheptanoate
SMILESCCNCC(CCCCO)CC(=O)OC
InChIInChI=1S/C11H23NO3/c1-3-12-9-10(6-4-5-7-13)8-11(14)15-2/h10,12-13H,3-9H2,1-2H3
InChIKeyXGPXIICNEUMUDB-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.94
Rot. Bonds9

About methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate

methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate (PubChem CID 22024816) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 3-(ethylaminomethyl)-7-hydroxyheptanoate
PubChem CID22024816
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Namemethyl 3-(ethylaminomethyl)-7-hydroxyheptanoate
SMILESCCNCC(CCCCO)CC(=O)OC
InChIInChI=1S/C11H23NO3/c1-3-12-9-10(6-4-5-7-13)8-11(14)15-2/h10,12-13H,3-9H2,1-2H3
InChIKeyXGPXIICNEUMUDB-UHFFFAOYSA-N
XLogP0.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 154021576
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methyl 10,18-dihydroxyoctadecanoate
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methyl (6S)-6-ethyl-8-hydroxyoctanoate
CID 118889774
methyl (9S)-9,16-dihydroxyhexadecanoate
CID 162875043
ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate
CID 123290772
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
(2S)-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307482

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate?
The IUPAC name of methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate (CID 22024816) is methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate.
What is the SMILES notation for methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate?
The canonical SMILES for methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate is CCNCC(CCCCO)CC(=O)OC.
What is the InChIKey of methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate?
The InChIKey is XGPXIICNEUMUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-3-12-9-10(6-4-5-7-13)8-11(14)15-2/h10,12-13H,3-9H2,1-2H3.
What are the key properties of methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate?
methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate has a molecular weight of 217.31 g/mol, XLogP of 0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethylaminomethyl)-7-hydroxyheptanoate is sourced from PubChem (CID 22024816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).