3-ethylpentan-3-yl 2-aminohex-5-enoate

C13H25NO2 — CID 174674539

IUPAC3-ethylpentan-3-yl 2-aminohex-5-enoate
SMILESC=CCCC(N)C(=O)OC(CC)(CC)CC
InChIInChI=1S/C13H25NO2/c1-5-9-10-11(14)12(15)16-13(6-2,7-3)8-4/h5,11H,1,6-10,14H2,2-4H3
InChIKeyWYABVQODOIPULT-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.79
Rot. Bonds8

About 3-ethylpentan-3-yl 2-aminohex-5-enoate

3-ethylpentan-3-yl 2-aminohex-5-enoate (PubChem CID 174674539) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-ethylpentan-3-yl 2-aminohex-5-enoate.

Molecular Properties

Compound Name3-ethylpentan-3-yl 2-aminohex-5-enoate
PubChem CID174674539
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-ethylpentan-3-yl 2-aminohex-5-enoate
SMILESC=CCCC(N)C(=O)OC(CC)(CC)CC
InChIInChI=1S/C13H25NO2/c1-5-9-10-11(14)12(15)16-13(6-2,7-3)8-4/h5,11H,1,6-10,14H2,2-4H3
InChIKeyWYABVQODOIPULT-UHFFFAOYSA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
3-methoxyhept-6-en-2-one
CID 45085639
(2R)-2-aminohept-6-enoic acid
CID 71352792
2-methylbut-3-en-2-yl (2S)-2-aminobutanoate
CID 102467001
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
3-ethyltridec-12-en-3-yl acetate
CID 15415275
2-aminobutan-2-yl (2S)-2,6-diaminohexanoate
CID 139681735
2-aminobutan-2-yl (2S)-2-amino-4-methylpentanoate
CID 139681724
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
ethyl (2S)-2-amino-5-oxopentanoate
CID 87968678
(4S)-4-amino-3-hydroxyoct-7-en-2-one
CID 148867411

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl 2-aminohex-5-enoate?
The IUPAC name of 3-ethylpentan-3-yl 2-aminohex-5-enoate (CID 174674539) is 3-ethylpentan-3-yl 2-aminohex-5-enoate.
What is the SMILES notation for 3-ethylpentan-3-yl 2-aminohex-5-enoate?
The canonical SMILES for 3-ethylpentan-3-yl 2-aminohex-5-enoate is C=CCCC(N)C(=O)OC(CC)(CC)CC.
What is the InChIKey of 3-ethylpentan-3-yl 2-aminohex-5-enoate?
The InChIKey is WYABVQODOIPULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-9-10-11(14)12(15)16-13(6-2,7-3)8-4/h5,11H,1,6-10,14H2,2-4H3.
What are the key properties of 3-ethylpentan-3-yl 2-aminohex-5-enoate?
3-ethylpentan-3-yl 2-aminohex-5-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl 2-aminohex-5-enoate is sourced from PubChem (CID 174674539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).