7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid

C12H21NO4 — CID 174573009

IUPAC7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid
SMILES[H]/N=C(\CCC(=O)OCCCC)CC(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-4-7-17-11(14)6-5-10(13)8-9(2)12(15)16/h9,13H,3-8H2,1-2H3,(H,15,16)/b13-10+
InChIKeyCSMLXIYSBBOVAI-JLHYYAGUSA-N
MW243.30 g/mol
LogP2.24
Rot. Bonds9

About 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid

7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid (PubChem CID 174573009) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid
PubChem CID174573009
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid
SMILES[H]/N=C(\CCC(=O)OCCCC)CC(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-4-7-17-11(14)6-5-10(13)8-9(2)12(15)16/h9,13H,3-8H2,1-2H3,(H,15,16)/b13-10+
InChIKeyCSMLXIYSBBOVAI-JLHYYAGUSA-N
XLogP2.24
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

butyl 3-iminoheptanoate
CID 56992014
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
5-butoxy-2-hydroxy-5-oxopentanoic acid
CID 174935037
butyl acetate;butyl butanoate;2-hydroxypropanoic acid
CID 174908523
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dibutyl heptadecanedioate
CID 87117348
bis(4-methyloctyl) butanedioate
CID 177339681
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
2-hydroxypropanoic acid;tetradecyl tetradecanoate
CID 159813702
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid?
The IUPAC name of 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid (CID 174573009) is 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid.
What is the SMILES notation for 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid?
The canonical SMILES for 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid is [H]/N=C(\CCC(=O)OCCCC)CC(C)C(=O)O.
What is the InChIKey of 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid?
The InChIKey is CSMLXIYSBBOVAI-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-4-7-17-11(14)6-5-10(13)8-9(2)12(15)16/h9,13H,3-8H2,1-2H3,(H,15,16)/b13-10+.
What are the key properties of 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid?
7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-4-imino-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 174573009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).