pentan-3-yl 2-ethyl-6-iminohexanoate

C13H25NO2 — CID 91218963

IUPACpentan-3-yl 2-ethyl-6-iminohexanoate
SMILES[H]/N=C/CCCC(CC)C(=O)OC(CC)CC
InChIInChI=1S/C13H25NO2/c1-4-11(9-7-8-10-14)13(15)16-12(5-2)6-3/h10-12,14H,4-9H2,1-3H3/b14-10+
InChIKeyXBVVGLOVQDZQKP-GXDHUFHOSA-N
MW227.35 g/mol
LogP3.56
Rot. Bonds9

About pentan-3-yl 2-ethyl-6-iminohexanoate

pentan-3-yl 2-ethyl-6-iminohexanoate (PubChem CID 91218963) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is pentan-3-yl 2-ethyl-6-iminohexanoate.

Molecular Properties

Compound Namepentan-3-yl 2-ethyl-6-iminohexanoate
PubChem CID91218963
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namepentan-3-yl 2-ethyl-6-iminohexanoate
SMILES[H]/N=C/CCCC(CC)C(=O)OC(CC)CC
InChIInChI=1S/C13H25NO2/c1-4-11(9-7-8-10-14)13(15)16-12(5-2)6-3/h10-12,14H,4-9H2,1-3H3/b14-10+
InChIKeyXBVVGLOVQDZQKP-GXDHUFHOSA-N
XLogP3.56
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-ethyl-6-iminohexanoate?
The IUPAC name of pentan-3-yl 2-ethyl-6-iminohexanoate (CID 91218963) is pentan-3-yl 2-ethyl-6-iminohexanoate.
What is the SMILES notation for pentan-3-yl 2-ethyl-6-iminohexanoate?
The canonical SMILES for pentan-3-yl 2-ethyl-6-iminohexanoate is [H]/N=C/CCCC(CC)C(=O)OC(CC)CC.
What is the InChIKey of pentan-3-yl 2-ethyl-6-iminohexanoate?
The InChIKey is XBVVGLOVQDZQKP-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-11(9-7-8-10-14)13(15)16-12(5-2)6-3/h10-12,14H,4-9H2,1-3H3/b14-10+.
What are the key properties of pentan-3-yl 2-ethyl-6-iminohexanoate?
pentan-3-yl 2-ethyl-6-iminohexanoate has a molecular weight of 227.35 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-ethyl-6-iminohexanoate is sourced from PubChem (CID 91218963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).