(6-imino-4-methylhexyl) butanoate

C11H21NO2 — CID 175264209

IUPAC(6-imino-4-methylhexyl) butanoate
SMILES[H]/N=C/CC(C)CCCOC(=O)CCC
InChIInChI=1S/C11H21NO2/c1-3-5-11(13)14-9-4-6-10(2)7-8-12/h8,10,12H,3-7,9H2,1-2H3/b12-8+
InChIKeyRZHSDMYKCBHCSJ-XYOKQWHBSA-N
MW199.29 g/mol
LogP2.79
Rot. Bonds8

About (6-imino-4-methylhexyl) butanoate

(6-imino-4-methylhexyl) butanoate (PubChem CID 175264209) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (6-imino-4-methylhexyl) butanoate.

Molecular Properties

Compound Name(6-imino-4-methylhexyl) butanoate
PubChem CID175264209
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(6-imino-4-methylhexyl) butanoate
SMILES[H]/N=C/CC(C)CCCOC(=O)CCC
InChIInChI=1S/C11H21NO2/c1-3-5-11(13)14-9-4-6-10(2)7-8-12/h8,10,12H,3-7,9H2,1-2H3/b12-8+
InChIKeyRZHSDMYKCBHCSJ-XYOKQWHBSA-N
XLogP2.79
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 ≤ 52.79
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

bis(4-methyloctyl) butanedioate
CID 177339681
4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
2-iminoethyl 5-(dimethylamino)hexanoate
CID 174445049
pentyl butanoate
CID 10890
5-oxopentyl butanoate
CID 54119042
nonyl 4-methyldodecanoate
CID 135391572
butyl butanoate;propane-1,2-diol
CID 159909381
2,7-dimethyloctyl butanoate
CID 3024201
pentadecyl butanoate
CID 560582

Frequently Asked Questions

What is the IUPAC name of (6-imino-4-methylhexyl) butanoate?
The IUPAC name of (6-imino-4-methylhexyl) butanoate (CID 175264209) is (6-imino-4-methylhexyl) butanoate.
What is the SMILES notation for (6-imino-4-methylhexyl) butanoate?
The canonical SMILES for (6-imino-4-methylhexyl) butanoate is [H]/N=C/CC(C)CCCOC(=O)CCC.
What is the InChIKey of (6-imino-4-methylhexyl) butanoate?
The InChIKey is RZHSDMYKCBHCSJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-5-11(13)14-9-4-6-10(2)7-8-12/h8,10,12H,3-7,9H2,1-2H3/b12-8+.
What are the key properties of (6-imino-4-methylhexyl) butanoate?
(6-imino-4-methylhexyl) butanoate has a molecular weight of 199.29 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 (6-imino-4-methylhexyl) butanoate is sourced from PubChem (CID 175264209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).