butyl 3-iminoheptanoate

C11H21NO2 — CID 56992014

IUPACbutyl 3-iminoheptanoate
SMILES[H]/N=C(\CCCC)CC(=O)OCCCC
InChIInChI=1S/C11H21NO2/c1-3-5-7-10(12)9-11(13)14-8-6-4-2/h12H,3-9H2,1-2H3/b12-10+
InChIKeyZUORLUYZOXGVHV-ZRDIBKRKSA-N
MW199.29 g/mol
LogP2.93
Rot. Bonds8

About butyl 3-iminoheptanoate

butyl 3-iminoheptanoate (PubChem CID 56992014) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is butyl 3-iminoheptanoate.

Molecular Properties

Compound Namebutyl 3-iminoheptanoate
PubChem CID56992014
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namebutyl 3-iminoheptanoate
SMILES[H]/N=C(\CCCC)CC(=O)OCCCC
InChIInChI=1S/C11H21NO2/c1-3-5-7-10(12)9-11(13)14-8-6-4-2/h12H,3-9H2,1-2H3/b12-10+
InChIKeyZUORLUYZOXGVHV-ZRDIBKRKSA-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

3-butoxy-3-oxopropanoic acid
CID 21201188
7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid
CID 174573009
butyl 3-oxodecanoate
CID 101282177
dibutyl heptadecanedioate
CID 87117348
bismuthane;propyl pentanoate
CID 174550006
butyl 6-(methylamino)hexanoate
CID 14437323
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
dioctyl propanedioate;titanium
CID 174779164
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092

Frequently Asked Questions

What is the IUPAC name of butyl 3-iminoheptanoate?
The IUPAC name of butyl 3-iminoheptanoate (CID 56992014) is butyl 3-iminoheptanoate.
What is the SMILES notation for butyl 3-iminoheptanoate?
The canonical SMILES for butyl 3-iminoheptanoate is [H]/N=C(\CCCC)CC(=O)OCCCC.
What is the InChIKey of butyl 3-iminoheptanoate?
The InChIKey is ZUORLUYZOXGVHV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-5-7-10(12)9-11(13)14-8-6-4-2/h12H,3-9H2,1-2H3/b12-10+.
What are the key properties of butyl 3-iminoheptanoate?
butyl 3-iminoheptanoate 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 butyl 3-iminoheptanoate is sourced from PubChem (CID 56992014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).