4-dodecoxy-4-iminobutanoic acid

C16H31NO3 — CID 174501852

IUPAC4-dodecoxy-4-iminobutanoic acid
SMILES[H]/N=C(/CCC(=O)O)OCCCCCCCCCCCC
InChIInChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-20-15(17)12-13-16(18)19/h17H,2-14H2,1H3,(H,18,19)/b17-15-
InChIKeyZXFMVHYNYQZYEP-ICFOKQHNSA-N
MW285.43 g/mol
LogP4.77
Rot. Bonds14

About 4-dodecoxy-4-iminobutanoic acid

4-dodecoxy-4-iminobutanoic acid (PubChem CID 174501852) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-dodecoxy-4-iminobutanoic acid.

Molecular Properties

Compound Name4-dodecoxy-4-iminobutanoic acid
PubChem CID174501852
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name4-dodecoxy-4-iminobutanoic acid
SMILES[H]/N=C(/CCC(=O)O)OCCCCCCCCCCCC
InChIInChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-20-15(17)12-13-16(18)19/h17H,2-14H2,1H3,(H,18,19)/b17-15-
InChIKeyZXFMVHYNYQZYEP-ICFOKQHNSA-N
XLogP4.77
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

heptyl octanimidate
CID 18721401
hexyl propanimidate
CID 148667462
tetradecyl propanimidate;hydrobromide
CID 173155619
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate
CID 162451206
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
12-heptoxycarbonyloxydodecanoic acid
CID 57225474
bis(butanedioic acid);decane
CID 159628544
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-4-iminobutanoic acid?
The IUPAC name of 4-dodecoxy-4-iminobutanoic acid (CID 174501852) is 4-dodecoxy-4-iminobutanoic acid.
What is the SMILES notation for 4-dodecoxy-4-iminobutanoic acid?
The canonical SMILES for 4-dodecoxy-4-iminobutanoic acid is [H]/N=C(/CCC(=O)O)OCCCCCCCCCCCC.
What is the InChIKey of 4-dodecoxy-4-iminobutanoic acid?
The InChIKey is ZXFMVHYNYQZYEP-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-20-15(17)12-13-16(18)19/h17H,2-14H2,1H3,(H,18,19)/b17-15-.
What are the key properties of 4-dodecoxy-4-iminobutanoic acid?
4-dodecoxy-4-iminobutanoic acid has a molecular weight of 285.43 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-4-iminobutanoic acid is sourced from PubChem (CID 174501852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).