hexan-3-yl 5-iminopentanoate

C11H21NO2 — CID 174678117

IUPAChexan-3-yl 5-iminopentanoate
SMILES[H]/N=C/CCCC(=O)OC(CC)CCC
InChIInChI=1S/C11H21NO2/c1-3-7-10(4-2)14-11(13)8-5-6-9-12/h9-10,12H,3-8H2,1-2H3/b12-9+
InChIKeyQZKOTFKIEYFTON-FMIVXFBMSA-N
MW199.29 g/mol
LogP2.93
Rot. Bonds8

About hexan-3-yl 5-iminopentanoate

hexan-3-yl 5-iminopentanoate (PubChem CID 174678117) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is hexan-3-yl 5-iminopentanoate.

Molecular Properties

Compound Namehexan-3-yl 5-iminopentanoate
PubChem CID174678117
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namehexan-3-yl 5-iminopentanoate
SMILES[H]/N=C/CCCC(=O)OC(CC)CCC
InChIInChI=1S/C11H21NO2/c1-3-7-10(4-2)14-11(13)8-5-6-9-12/h9-10,12H,3-8H2,1-2H3/b12-9+
InChIKeyQZKOTFKIEYFTON-FMIVXFBMSA-N
XLogP2.93
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.93
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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Related Compounds

Ethyl 5-iminopentanoate
CID 54238217
Ethyl 6-iminohexanoate
CID 54271360
Hexyl 3-imino-2-methylpropanoate
CID 57044155
Pentan-3-yl 2-ethyl-6-iminohexanoate
CID 91218963
Pentyl 2-methanimidoylbutanoate
CID 118480945
Pentyl 3-iminopropanoate
CID 118480989
Hexyl 3-iminopropanoate
CID 118481004
Pentyl 4-iminobutanoate
CID 118481006
Pentyl 3-imino-2-methylpropanoate
CID 118481047
Tert-butyl 5-iminopentanoate
CID 123235339
Ethyl 2-methanimidoyl-4-methylpentanoate
CID 123709233
Propan-2-yl 6-methyliminohexanoate
CID 134476325

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 5-iminopentanoate?
The IUPAC name of hexan-3-yl 5-iminopentanoate (CID 174678117) is hexan-3-yl 5-iminopentanoate.
What is the SMILES notation for hexan-3-yl 5-iminopentanoate?
The canonical SMILES for hexan-3-yl 5-iminopentanoate is [H]/N=C/CCCC(=O)OC(CC)CCC.
What is the InChIKey of hexan-3-yl 5-iminopentanoate?
The InChIKey is QZKOTFKIEYFTON-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-7-10(4-2)14-11(13)8-5-6-9-12/h9-10,12H,3-8H2,1-2H3/b12-9+.
What are the key properties of hexan-3-yl 5-iminopentanoate?
hexan-3-yl 5-iminopentanoate has a molecular weight of 199.29 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 5-iminopentanoate is sourced from PubChem (CID 174678117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).