3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate

C13H27NO3 — CID 122155440

IUPAC3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCCOCCCOC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H27NO3/c1-4-16-6-5-7-17-13(15)9-12(10-14)8-11(2)3/h11-12H,4-10,14H2,1-3H3/t12-/m0/s1
InChIKeyWVMAELSNISZUCY-LBPRGKRZSA-N
MW245.36 g/mol
LogP1.97
Rot. Bonds10

About 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate

3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 122155440) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID122155440
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCCOCCCOC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H27NO3/c1-4-16-6-5-7-17-13(15)9-12(10-14)8-11(2)3/h11-12H,4-10,14H2,1-3H3/t12-/m0/s1
InChIKeyWVMAELSNISZUCY-LBPRGKRZSA-N
XLogP1.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 122155440) is 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate is CCOCCCOC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is WVMAELSNISZUCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27NO3/c1-4-16-6-5-7-17-13(15)9-12(10-14)8-11(2)3/h11-12H,4-10,14H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate?
3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 245.36 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 122155440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).